[(Z)-3-[4-amino-3-(5-hydroxy-6-methyl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-(2-methylphenyl)-1-phenylbut-1-en-2-yl] formate

C29H26N6O3 — CID 139471678

IUPAC[(Z)-3-[4-amino-3-(5-hydroxy-6-methyl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-(2-methylphenyl)-1-phenylbut-1-en-2-yl] formate
SMILESCc1ccccc1/C(=C(\OC=O)C(C)n1nc(-c2cnc(C)c(O)c2)c2c(N)ncnc21)c1ccccc1
InChIInChI=1S/C29H26N6O3/c1-17-9-7-8-12-22(17)24(20-10-5-4-6-11-20)27(38-16-36)19(3)35-29-25(28(30)32-15-33-29)26(34-35)21-13-23(37)18(2)31-14-21/h4-16,19,37H,1-3H3,(H2,30,32,33)/b27-24-
InChIKeyZWLVCEYKGPRRCV-PNHLSOANSA-N
MW506.57 g/mol
LogP4.99
Rot. Bonds7

About [(Z)-3-[4-amino-3-(5-hydroxy-6-methyl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-(2-methylphenyl)-1-phenylbut-1-en-2-yl] formate

[(Z)-3-[4-amino-3-(5-hydroxy-6-methyl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-(2-methylphenyl)-1-phenylbut-1-en-2-yl] formate (PubChem CID 139471678) has the molecular formula C29H26N6O3 and a molecular weight of 506.57 g/mol. Its IUPAC name is [(Z)-3-[4-amino-3-(5-hydroxy-6-methyl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-(2-methylphenyl)-1-phenylbut-1-en-2-yl] formate.

Molecular Properties

Compound Name[(Z)-3-[4-amino-3-(5-hydroxy-6-methyl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-(2-methylphenyl)-1-phenylbut-1-en-2-yl] formate
PubChem CID139471678
Molecular FormulaC29H26N6O3
Molecular Weight506.57 g/mol
Exact Mass506.21
IUPAC Name[(Z)-3-[4-amino-3-(5-hydroxy-6-methyl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-(2-methylphenyl)-1-phenylbut-1-en-2-yl] formate
SMILESCc1ccccc1/C(=C(\OC=O)C(C)n1nc(-c2cnc(C)c(O)c2)c2c(N)ncnc21)c1ccccc1
InChIInChI=1S/C29H26N6O3/c1-17-9-7-8-12-22(17)24(20-10-5-4-6-11-20)27(38-16-36)19(3)35-29-25(28(30)32-15-33-29)26(34-35)21-13-23(37)18(2)31-14-21/h4-16,19,37H,1-3H3,(H2,30,32,33)/b27-24-
InChIKeyZWLVCEYKGPRRCV-PNHLSOANSA-N
XLogP4.99
TPSA129.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.57
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

example 1a [WO2020200918]
CID 155166738
4-[6-Hydroxy-3-(4-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-2(1H)-ylidene]cyclohexa-2,5-dien-1-one
CID 135678114
3-(1-Methyl-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenol
CID 46205037
6-(7-Dipropylamino-2,5-dimethyl-pyrazolo[1,5-a]pyrimidin-3-yl)-5-methyl-pyridin-3-ol
CID 44392739
3-[4-Amino-1-(2,2-diethoxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenol
CID 122705260
2-[4-(1-Aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-7-ol
CID 57378636
5-[(1S)-1-[4-amino-3-(5-hydroxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-benzyl-4-cyclopentylpyridazin-3-one
CID 171714560
5-{1-[4-amino-3-(5-hydroxypyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]ethyl}-2-benzyl-4-cyclopentyl-2,3-dihydropyridazin-3-one
CID 118938082
3-[4-Amino-1-[[2-(2-methylphenyl)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 58514986
3-[4-amino-1-[[2-(2-fluorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol
CID 58515110
3-[4-Amino-1-[[2-(dimethylamino)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 58515177
3-[4-Amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol
CID 45279050

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-[4-amino-3-(5-hydroxy-6-methyl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-(2-methylphenyl)-1-phenylbut-1-en-2-yl] formate?
The IUPAC name of [(Z)-3-[4-amino-3-(5-hydroxy-6-methyl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-(2-methylphenyl)-1-phenylbut-1-en-2-yl] formate (CID 139471678) is [(Z)-3-[4-amino-3-(5-hydroxy-6-methyl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-(2-methylphenyl)-1-phenylbut-1-en-2-yl] formate.
What is the SMILES notation for [(Z)-3-[4-amino-3-(5-hydroxy-6-methyl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-(2-methylphenyl)-1-phenylbut-1-en-2-yl] formate?
The canonical SMILES for [(Z)-3-[4-amino-3-(5-hydroxy-6-methyl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-(2-methylphenyl)-1-phenylbut-1-en-2-yl] formate is Cc1ccccc1/C(=C(\OC=O)C(C)n1nc(-c2cnc(C)c(O)c2)c2c(N)ncnc21)c1ccccc1.
What is the InChIKey of [(Z)-3-[4-amino-3-(5-hydroxy-6-methyl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-(2-methylphenyl)-1-phenylbut-1-en-2-yl] formate?
The InChIKey is ZWLVCEYKGPRRCV-PNHLSOANSA-N. The full InChI is InChI=1S/C29H26N6O3/c1-17-9-7-8-12-22(17)24(20-10-5-4-6-11-20)27(38-16-36)19(3)35-29-25(28(30)32-15-33-29)26(34-35)21-13-23(37)18(2)31-14-21/h4-16,19,37H,1-3H3,(H2,30,32,33)/b27-24-.
What are the key properties of [(Z)-3-[4-amino-3-(5-hydroxy-6-methyl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-(2-methylphenyl)-1-phenylbut-1-en-2-yl] formate?
[(Z)-3-[4-amino-3-(5-hydroxy-6-methyl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-(2-methylphenyl)-1-phenylbut-1-en-2-yl] formate has a molecular weight of 506.57 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-[4-amino-3-(5-hydroxy-6-methyl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-(2-methylphenyl)-1-phenylbut-1-en-2-yl] formate is sourced from PubChem (CID 139471678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).