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

C30H35N7O2 — CID 138553651

IUPAC6-[(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
SMILESCC(=O)N1Cc2cc(Nc3ncc4c(=O)n(C(C)C)n(-c5ccnc(C(C)(C)C)c5)c4n3)ccc2C2(CC2)C1
InChIInChI=1S/C30H35N7O2/c1-18(2)36-27(39)23-15-32-28(34-26(23)37(36)22-9-12-31-25(14-22)29(4,5)6)33-21-7-8-24-20(13-21)16-35(19(3)38)17-30(24)10-11-30/h7-9,12-15,18H,10-11,16-17H2,1-6H3,(H,32,33,34)
InChIKeyVYCXHRIZOZNEGR-UHFFFAOYSA-N
MW525.66 g/mol
LogP4.99
Rot. Bonds4

About 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

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 (PubChem CID 138553651) has the molecular formula C30H35N7O2 and a molecular weight of 525.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(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
PubChem CID138553651
Molecular FormulaC30H35N7O2
Molecular Weight525.66 g/mol
Exact Mass525.29
IUPAC Name6-[(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
SMILESCC(=O)N1Cc2cc(Nc3ncc4c(=O)n(C(C)C)n(-c5ccnc(C(C)(C)C)c5)c4n3)ccc2C2(CC2)C1
InChIInChI=1S/C30H35N7O2/c1-18(2)36-27(39)23-15-32-28(34-26(23)37(36)22-9-12-31-25(14-22)29(4,5)6)33-21-7-8-24-20(13-21)16-35(19(3)38)17-30(24)10-11-30/h7-9,12-15,18H,10-11,16-17H2,1-6H3,(H,32,33,34)
InChIKeyVYCXHRIZOZNEGR-UHFFFAOYSA-N
XLogP4.99
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.66
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

6-[(2-acetylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-1-(2-tert-butyl-4-pyridinyl)-2-ethylpyrazolo[3,4-d]pyrimidin-3-one
CID 138536940
6-[(2-acetylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-1-(2-tert-butyl-4-pyridinyl)-2-cyclopropylpyrazolo[3,4-d]pyrimidin-3-one
CID 138537241
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
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
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
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
tert-butyl 6-[[1-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 138522898
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
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
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-(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
tert-butyl 7-[[1-[5-fluoro-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate
CID 155191063

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1Cc2cc(Nc3ncc4c(=O)n(C(C)C)n(-c5ccnc(C(C)(C)C)c5)c4n3)ccc2C2(CC2)C1.
What is the InChIKey of 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?
The InChIKey is VYCXHRIZOZNEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O2/c1-18(2)36-27(39)23-15-32-28(34-26(23)37(36)22-9-12-31-25(14-22)29(4,5)6)33-21-7-8-24-20(13-21)16-35(19(3)38)17-30(24)10-11-30/h7-9,12-15,18H,10-11,16-17H2,1-6H3,(H,32,33,34).
What are the key properties of 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?
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 has a molecular weight of 525.66 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138553651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).