[(Z)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)-1-(5-chloro-2-methylphenyl)-1-phenylbut-1-en-2-yl] formate

C24H22ClN5O2 — CID 144865805

IUPAC[(Z)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)-1-(5-chloro-2-methylphenyl)-1-phenylbut-1-en-2-yl] formate
SMILESCc1ccc(Cl)cc1/C(=C(\OC=O)C(C)n1nc(C)c2c(N)ncnc21)c1ccccc1
InChIInChI=1S/C24H22ClN5O2/c1-14-9-10-18(25)11-19(14)21(17-7-5-4-6-8-17)22(32-13-31)16(3)30-24-20(15(2)29-30)23(26)27-12-28-24/h4-13,16H,1-3H3,(H2,26,27,28)/b22-21-
InChIKeyDYMOHCJKEGBFTR-DQRAZIAOSA-N
MW447.93 g/mol
LogP4.87
Rot. Bonds6

About [(Z)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)-1-(5-chloro-2-methylphenyl)-1-phenylbut-1-en-2-yl] formate

[(Z)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)-1-(5-chloro-2-methylphenyl)-1-phenylbut-1-en-2-yl] formate (PubChem CID 144865805) has the molecular formula C24H22ClN5O2 and a molecular weight of 447.93 g/mol. Its IUPAC name is [(Z)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)-1-(5-chloro-2-methylphenyl)-1-phenylbut-1-en-2-yl] formate.

Molecular Properties

Compound Name[(Z)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)-1-(5-chloro-2-methylphenyl)-1-phenylbut-1-en-2-yl] formate
PubChem CID144865805
Molecular FormulaC24H22ClN5O2
Molecular Weight447.93 g/mol
Exact Mass447.15
IUPAC Name[(Z)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)-1-(5-chloro-2-methylphenyl)-1-phenylbut-1-en-2-yl] formate
SMILESCc1ccc(Cl)cc1/C(=C(\OC=O)C(C)n1nc(C)c2c(N)ncnc21)c1ccccc1
InChIInChI=1S/C24H22ClN5O2/c1-14-9-10-18(25)11-19(14)21(17-7-5-4-6-8-17)22(32-13-31)16(3)30-24-20(15(2)29-30)23(26)27-12-28-24/h4-13,16H,1-3H3,(H2,26,27,28)/b22-21-
InChIKeyDYMOHCJKEGBFTR-DQRAZIAOSA-N
XLogP4.87
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.93
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[(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
[(Z)-3-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-(2-methylphenyl)-1-phenylbut-1-en-2-yl] formate
CID 139471728
[(Z)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)-1-(2-methylphenyl)-1-[1-(1-propan-2-ylpiperidin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]but-1-en-2-yl] formate
CID 139471709
2-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-N-(iodomethyl)propanamide
CID 59465117
3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-(2-methoxy-6-methylphenyl)-2H-pyridine-3-carboxylic acid
CID 161354687
2-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpropanamide
CID 172690470
(2R)-2-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]propanoic acid
CID 86677741
5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methylphenol
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5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2,4-diphenylpyridazin-3-one
CID 139459073
[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloroindazol-1-yl]phenyl]methanesulfonamide
CID 175736838
3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-methylisochromen-1-one
CID 144865817
1-[1-[5-chloro-2-methoxy-4-methyl-3-[(3E)-penta-1,3-dien-3-yl]phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 130253647

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)-1-(5-chloro-2-methylphenyl)-1-phenylbut-1-en-2-yl] formate?
The IUPAC name of [(Z)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)-1-(5-chloro-2-methylphenyl)-1-phenylbut-1-en-2-yl] formate (CID 144865805) is [(Z)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)-1-(5-chloro-2-methylphenyl)-1-phenylbut-1-en-2-yl] formate.
What is the SMILES notation for [(Z)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)-1-(5-chloro-2-methylphenyl)-1-phenylbut-1-en-2-yl] formate?
The canonical SMILES for [(Z)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)-1-(5-chloro-2-methylphenyl)-1-phenylbut-1-en-2-yl] formate is Cc1ccc(Cl)cc1/C(=C(\OC=O)C(C)n1nc(C)c2c(N)ncnc21)c1ccccc1.
What is the InChIKey of [(Z)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)-1-(5-chloro-2-methylphenyl)-1-phenylbut-1-en-2-yl] formate?
The InChIKey is DYMOHCJKEGBFTR-DQRAZIAOSA-N. The full InChI is InChI=1S/C24H22ClN5O2/c1-14-9-10-18(25)11-19(14)21(17-7-5-4-6-8-17)22(32-13-31)16(3)30-24-20(15(2)29-30)23(26)27-12-28-24/h4-13,16H,1-3H3,(H2,26,27,28)/b22-21-.
What are the key properties of [(Z)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)-1-(5-chloro-2-methylphenyl)-1-phenylbut-1-en-2-yl] formate?
[(Z)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)-1-(5-chloro-2-methylphenyl)-1-phenylbut-1-en-2-yl] formate has a molecular weight of 447.93 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)-1-(5-chloro-2-methylphenyl)-1-phenylbut-1-en-2-yl] formate is sourced from PubChem (CID 144865805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).