1-[4-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]pyrimidin-2-yl]cyclopropane-1-carbonitrile

C27H29N9O — CID 163261521

IUPAC1-[4-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]pyrimidin-2-yl]cyclopropane-1-carbonitrile
SMILESCC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4(C)C)nc2n1-c1ccnc(C2(C#N)CC2)n1
InChIInChI=1S/C27H29N9O/c1-16(2)35-23(37)19-14-30-25(32-18-5-6-20-17(13-18)7-12-31-26(20,3)4)34-22(19)36(35)21-8-11-29-24(33-21)27(15-28)9-10-27/h5-6,8,11,13-14,16,31H,7,9-10,12H2,1-4H3,(H,30,32,34)
InChIKeyMYGWWOAOPZKNBE-UHFFFAOYSA-N
MW495.59 g/mol
LogP3.63
Rot. Bonds5

About 1-[4-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]pyrimidin-2-yl]cyclopropane-1-carbonitrile

1-[4-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]pyrimidin-2-yl]cyclopropane-1-carbonitrile (PubChem CID 163261521) has the molecular formula C27H29N9O and a molecular weight of 495.59 g/mol. Its IUPAC name is 1-[4-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]pyrimidin-2-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]pyrimidin-2-yl]cyclopropane-1-carbonitrile
PubChem CID163261521
Molecular FormulaC27H29N9O
Molecular Weight495.59 g/mol
Exact Mass495.25
IUPAC Name1-[4-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]pyrimidin-2-yl]cyclopropane-1-carbonitrile
SMILESCC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4(C)C)nc2n1-c1ccnc(C2(C#N)CC2)n1
InChIInChI=1S/C27H29N9O/c1-16(2)35-23(37)19-14-30-25(32-18-5-6-20-17(13-18)7-12-31-26(20,3)4)34-22(19)36(35)21-8-11-29-24(33-21)27(15-28)9-10-27/h5-6,8,11,13-14,16,31H,7,9-10,12H2,1-4H3,(H,30,32,34)
InChIKeyMYGWWOAOPZKNBE-UHFFFAOYSA-N
XLogP3.63
TPSA126.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]pyrimidin-2-yl]cyclopropane-1-carbonitrile with MolForge

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Related Compounds

6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-propan-2-yl-1-(1H-pyrazol-5-yl)pyrazolo[3,4-d]pyrimidin-3-one;hydrochloride
CID 175886201
3-[[6-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]cyclobutane-1-carbonitrile
CID 167017796
1-(1-cyclopropylpyrazol-3-yl)-6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 138523147
N-[6-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]-N-methylmethanesulfonamide;dihydrochloride
CID 138523062
1-[4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile
CID 155191128
2-[3-fluoro-6-[3-oxo-2-propan-2-yl-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]-2-methylpropanenitrile
CID 155203090
1-(2-tert-butyl-4-pyridinyl)-6-[(1,1-dimethyl-2,3-dihydroisoindol-5-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 138553648
2-[4-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-3-oxo-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]-2-methylpropanenitrile
CID 155204387
1-[2-(1-fluoro-2-methylpropan-2-yl)-4-pyridinyl]-2-propan-2-yl-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 155709578
6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-ethyl-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-one
CID 155201156
4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzonitrile
CID 155195535
2-[2-chloro-5-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-ethyl-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-methylpropanenitrile
CID 163261439

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]pyrimidin-2-yl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[4-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]pyrimidin-2-yl]cyclopropane-1-carbonitrile (CID 163261521) is 1-[4-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]pyrimidin-2-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[4-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]pyrimidin-2-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[4-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]pyrimidin-2-yl]cyclopropane-1-carbonitrile is CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4(C)C)nc2n1-c1ccnc(C2(C#N)CC2)n1.
What is the InChIKey of 1-[4-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]pyrimidin-2-yl]cyclopropane-1-carbonitrile?
The InChIKey is MYGWWOAOPZKNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N9O/c1-16(2)35-23(37)19-14-30-25(32-18-5-6-20-17(13-18)7-12-31-26(20,3)4)34-22(19)36(35)21-8-11-29-24(33-21)27(15-28)9-10-27/h5-6,8,11,13-14,16,31H,7,9-10,12H2,1-4H3,(H,30,32,34).
What are the key properties of 1-[4-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]pyrimidin-2-yl]cyclopropane-1-carbonitrile?
1-[4-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]pyrimidin-2-yl]cyclopropane-1-carbonitrile has a molecular weight of 495.59 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]pyrimidin-2-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 163261521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).