1-[6-[2-cyclopropyl-3-oxo-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile

C28H26N8O — CID 155203190

IUPAC1-[6-[2-cyclopropyl-3-oxo-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile
SMILESN#CC1(c2cccc(-n3c4nc(Nc5ccc6c(c5)CNCC65CC5)ncc4c(=O)n3C3CC3)n2)CC1
InChIInChI=1S/C28H26N8O/c29-15-27(8-9-27)22-2-1-3-23(33-22)36-24-20(25(37)35(36)19-5-6-19)14-31-26(34-24)32-18-4-7-21-17(12-18)13-30-16-28(21)10-11-28/h1-4,7,12,14,19,30H,5-6,8-11,13,16H2,(H,31,32,34)
InChIKeyHHPALHNEWCLVPF-UHFFFAOYSA-N
MW490.57 g/mol
LogP3.75
Rot. Bonds5

About 1-[6-[2-cyclopropyl-3-oxo-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile

1-[6-[2-cyclopropyl-3-oxo-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile (PubChem CID 155203190) has the molecular formula C28H26N8O and a molecular weight of 490.57 g/mol. Its IUPAC name is 1-[6-[2-cyclopropyl-3-oxo-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[6-[2-cyclopropyl-3-oxo-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile
PubChem CID155203190
Molecular FormulaC28H26N8O
Molecular Weight490.57 g/mol
Exact Mass490.22
IUPAC Name1-[6-[2-cyclopropyl-3-oxo-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile
SMILESN#CC1(c2cccc(-n3c4nc(Nc5ccc6c(c5)CNCC65CC5)ncc4c(=O)n3C3CC3)n2)CC1
InChIInChI=1S/C28H26N8O/c29-15-27(8-9-27)22-2-1-3-23(33-22)36-24-20(25(37)35(36)19-5-6-19)14-31-26(34-24)32-18-4-7-21-17(12-18)13-30-16-28(21)10-11-28/h1-4,7,12,14,19,30H,5-6,8-11,13,16H2,(H,31,32,34)
InChIKeyHHPALHNEWCLVPF-UHFFFAOYSA-N
XLogP3.75
TPSA113.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[6-[2-cyclopropyl-3-oxo-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile with MolForge

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Related Compounds

2-cyclopropyl-1-[6-(3-hydroxyoxetan-3-yl)-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536457
2-cyclopropyl-1-[4-fluoro-3-(2-hydroxypropan-2-yl)phenyl]-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 155203231
1-(6-chloro-2-pyridinyl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536062
1-(6-acetyl-2-pyridinyl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536869
2-cyclopropyl-1-[6-[methyl(propan-2-yl)amino]-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536828
2-cyclopropyl-1-(6-propan-2-yloxy-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536155
1-(6-tert-butyl-2-pyridinyl)-2-cyclopropyl-6-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536304
2-cyclopropyl-1-[6-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537368
2-cyclopropyl-1-[6-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537235
2-cyclopropyl-6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-1-[4-(1-methylcyclopropyl)-1,3-oxazol-2-yl]pyrazolo[3,4-d]pyrimidin-3-one;2-cyclopropyl-1-[4-(1-methylcyclopropyl)-1,3-oxazol-2-yl]-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;2-cyclopropyl-1-[4-(1-methylcyclopropyl)-1,3-oxazol-2-yl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-1-[4-(1-methylcyclopropyl)-1,3-oxazol-2-yl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;1-[4-(1-methylcyclopropyl)-1,3-oxazol-2-yl]-2-propan-2-yl-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;1-[4-(1-methylcyclopropyl)-1,3-oxazol-2-yl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 165070885
2-cyclopropyl-1-[6-(oxetan-3-yloxy)-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537366
6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2-ethyl-1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
CID 155709256

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-cyclopropyl-3-oxo-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[6-[2-cyclopropyl-3-oxo-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile (CID 155203190) is 1-[6-[2-cyclopropyl-3-oxo-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[6-[2-cyclopropyl-3-oxo-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[6-[2-cyclopropyl-3-oxo-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile is N#CC1(c2cccc(-n3c4nc(Nc5ccc6c(c5)CNCC65CC5)ncc4c(=O)n3C3CC3)n2)CC1.
What is the InChIKey of 1-[6-[2-cyclopropyl-3-oxo-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile?
The InChIKey is HHPALHNEWCLVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N8O/c29-15-27(8-9-27)22-2-1-3-23(33-22)36-24-20(25(37)35(36)19-5-6-19)14-31-26(34-24)32-18-4-7-21-17(12-18)13-30-16-28(21)10-11-28/h1-4,7,12,14,19,30H,5-6,8-11,13,16H2,(H,31,32,34).
What are the key properties of 1-[6-[2-cyclopropyl-3-oxo-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile?
1-[6-[2-cyclopropyl-3-oxo-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile has a molecular weight of 490.57 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-cyclopropyl-3-oxo-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 155203190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).