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

C27H33N7O — CID 138553648

IUPAC1-(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
SMILESCC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CNC4(C)C)nc2n1-c1ccnc(C(C)(C)C)c1
InChIInChI=1S/C27H33N7O/c1-16(2)33-24(35)20-15-29-25(31-18-8-9-21-17(12-18)14-30-27(21,6)7)32-23(20)34(33)19-10-11-28-22(13-19)26(3,4)5/h8-13,15-16,30H,14H2,1-7H3,(H,29,31,32)
InChIKeyRWZJOONKXBOSEA-UHFFFAOYSA-N
MW471.61 g/mol
LogP4.94
Rot. Bonds4

About 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

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 (PubChem CID 138553648) has the molecular formula C27H33N7O and a molecular weight of 471.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID138553648
Molecular FormulaC27H33N7O
Molecular Weight471.61 g/mol
Exact Mass471.27
IUPAC Name1-(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
SMILESCC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CNC4(C)C)nc2n1-c1ccnc(C(C)(C)C)c1
InChIInChI=1S/C27H33N7O/c1-16(2)33-24(35)20-15-29-25(31-18-8-9-21-17(12-18)14-30-27(21,6)7)32-23(20)34(33)19-10-11-28-22(13-19)26(3,4)5/h8-13,15-16,30H,14H2,1-7H3,(H,29,31,32)
InChIKeyRWZJOONKXBOSEA-UHFFFAOYSA-N
XLogP4.94
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

1-(2-tert-butyl-4-pyridinyl)-2-propan-2-yl-6-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536970
1-(2-tert-butyl-4-pyridinyl)-6-[(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 138537717
6-[(2-acetylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-1-(2-tert-butyl-4-pyridinyl)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 138553651
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
1-[2-(1-fluoro-2-methylpropan-2-yl)-4-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536036
2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-1-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
CID 138538276
1-[2-(3-fluoro-2-hydroxybutan-2-yl)-4-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 164971358
1-[7-[[1-(2-tert-butyl-4-pyridinyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylmethanesulfonamide
CID 138537784
7-[[1-(2-tert-butyl-4-pyridinyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methyl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 138537919
1-(2-tert-butyl-4-pyridinyl)-2-propan-2-yl-6-[(1-propan-2-yl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one;1-(2-tert-butyl-4-pyridinyl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;1-[2-(1,1-difluoroethyl)-4-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;2-propan-2-yl-1-(2-propan-2-yl-4-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-1-[2-(1,1,1-trifluoropropan-2-yl)-4-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
CID 165074066
1-(2-tert-butyl-4-pyridinyl)-6-[[2-(methylsulfinylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one;molecular hydrogen;hydrate
CID 142557724
6-[[2-[2-(azetidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1-(2-tert-butyl-4-pyridinyl)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 138537023

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CNC4(C)C)nc2n1-c1ccnc(C(C)(C)C)c1.
What is the InChIKey of 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?
The InChIKey is RWZJOONKXBOSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O/c1-16(2)33-24(35)20-15-29-25(31-18-8-9-21-17(12-18)14-30-27(21,6)7)32-23(20)34(33)19-10-11-28-22(13-19)26(3,4)5/h8-13,15-16,30H,14H2,1-7H3,(H,29,31,32).
What are the key properties of 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?
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 has a molecular weight of 471.61 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138553648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).