BA0

(7S)-2-(4-phenoxyphenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

Created:	2019-01-30
Last modified:	2024-09-27

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1 entries where BA0 is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	66
Chiral Atom Count	1
Bond Count	70
Aromatic Bond Count	17

2D diagram of BA0

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Chemical Component Summary
Name	(7S)-2-(4-phenoxyphenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
Synonyms	Zanubrutinib
Systematic Name (OpenEye OEToolkits)	(7~{S})-2-(4-phenoxyphenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula	C₂₇ H₃₁ N₅ O₃
Molecular Weight	473.567
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1CN(C(CC)=O)CCC1C3CCNc2c(C(N)=O)c(nn23)c4ccc(cc4)Oc5ccccc5
SMILES	CACTVS	3.385	CCC(=O)N1CCC(CC1)[CH]2CCNc3n2nc(c4ccc(Oc5ccccc5)cc4)c3C(N)=O
SMILES	OpenEye OEToolkits	2.0.6	CCC(=O)N1CCC(CC1)C2CCNc3n2nc(c3C(=O)N)c4ccc(cc4)Oc5ccccc5
Canonical SMILES	CACTVS	3.385	CCC(=O)N1CCC(CC1)[C@@H]2CCNc3n2nc(c4ccc(Oc5ccccc5)cc4)c3C(N)=O
Canonical SMILES	OpenEye OEToolkits	2.0.6	CCC(=O)N1CCC(CC1)[C@@H]2CCNc3n2nc(c3C(=O)N)c4ccc(cc4)Oc5ccccc5
InChI	InChI	1.03	InChI=1S/C27H31N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h3-11,18,22,29H,2,12-17H2,1H3,(H2,28,34)/t22-/m0/s1
InChIKey	InChI	1.03	WVLVCHIIZKJCHR-QFIPXVFZSA-N

Related Resource References

Resource Name	Reference
PubChem	145945979

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