1-(6-tert-butyl-2-pyridinyl)-2-ethyl-6-[(2,4,4,5-tetramethyl-1,3-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one

C29H37N7O — CID 138536958

IUPAC1-(6-tert-butyl-2-pyridinyl)-2-ethyl-6-[(2,4,4,5-tetramethyl-1,3-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one
SMILESCCn1c(=O)c2cnc(Nc3cc(C)c4c(c3)CN(C)CC4(C)C)nc2n1-c1cccc(C(C)(C)C)n1
InChIInChI=1S/C29H37N7O/c1-9-35-26(37)21-15-30-27(33-25(21)36(35)23-12-10-11-22(32-23)28(3,4)5)31-20-13-18(2)24-19(14-20)16-34(8)17-29(24,6)7/h10-15H,9,16-17H2,1-8H3,(H,30,31,33)
InChIKeyUHKYVKCUURNGLG-UHFFFAOYSA-N
MW499.66 g/mol
LogP5.07
Rot. Bonds4

About 1-(6-tert-butyl-2-pyridinyl)-2-ethyl-6-[(2,4,4,5-tetramethyl-1,3-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one

1-(6-tert-butyl-2-pyridinyl)-2-ethyl-6-[(2,4,4,5-tetramethyl-1,3-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 138536958) has the molecular formula C29H37N7O and a molecular weight of 499.66 g/mol. Its IUPAC name is 1-(6-tert-butyl-2-pyridinyl)-2-ethyl-6-[(2,4,4,5-tetramethyl-1,3-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name1-(6-tert-butyl-2-pyridinyl)-2-ethyl-6-[(2,4,4,5-tetramethyl-1,3-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one
PubChem CID138536958
Molecular FormulaC29H37N7O
Molecular Weight499.66 g/mol
Exact Mass499.31
IUPAC Name1-(6-tert-butyl-2-pyridinyl)-2-ethyl-6-[(2,4,4,5-tetramethyl-1,3-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one
SMILESCCn1c(=O)c2cnc(Nc3cc(C)c4c(c3)CN(C)CC4(C)C)nc2n1-c1cccc(C(C)(C)C)n1
InChIInChI=1S/C29H37N7O/c1-9-35-26(37)21-15-30-27(33-25(21)36(35)23-12-10-11-22(32-23)28(3,4)5)31-20-13-18(2)24-19(14-20)16-34(8)17-29(24,6)7/h10-15H,9,16-17H2,1-8H3,(H,30,31,33)
InChIKeyUHKYVKCUURNGLG-UHFFFAOYSA-N
XLogP5.07
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.66
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(2-tert-butyl-4-pyridinyl)-2-ethyl-6-[(2,4,4,5-tetramethyl-1,3-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one
CID 138536900
1-[6-(1,1-difluoroethyl)-2-pyridinyl]-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536565
2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
CID 138523168
2-ethyl-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138523103
2-ethyl-1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 155204296
2-ethyl-1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536214
2-ethyl-6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 142557305
1-(6-tert-butyl-2-pyridinyl)-2-prop-2-enyl-6-[[2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrazolo[3,4-d]pyrimidin-3-one
CID 160576005
6-[(4-chloro-1H-indazol-6-yl)amino]-2-ethyl-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
CID 138536330
1-(6-tert-butyl-2-pyridinyl)-6-[(4,4-difluoro-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 157180772
6-[4-(1,4-dimethylpiperidin-4-yl)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 171353422
1-(6-tert-butyl-2-pyridinyl)-6-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 138537232

Frequently Asked Questions

What is the IUPAC name of 1-(6-tert-butyl-2-pyridinyl)-2-ethyl-6-[(2,4,4,5-tetramethyl-1,3-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 1-(6-tert-butyl-2-pyridinyl)-2-ethyl-6-[(2,4,4,5-tetramethyl-1,3-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one (CID 138536958) is 1-(6-tert-butyl-2-pyridinyl)-2-ethyl-6-[(2,4,4,5-tetramethyl-1,3-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 1-(6-tert-butyl-2-pyridinyl)-2-ethyl-6-[(2,4,4,5-tetramethyl-1,3-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 1-(6-tert-butyl-2-pyridinyl)-2-ethyl-6-[(2,4,4,5-tetramethyl-1,3-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one is CCn1c(=O)c2cnc(Nc3cc(C)c4c(c3)CN(C)CC4(C)C)nc2n1-c1cccc(C(C)(C)C)n1.
What is the InChIKey of 1-(6-tert-butyl-2-pyridinyl)-2-ethyl-6-[(2,4,4,5-tetramethyl-1,3-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is UHKYVKCUURNGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O/c1-9-35-26(37)21-15-30-27(33-25(21)36(35)23-12-10-11-22(32-23)28(3,4)5)31-20-13-18(2)24-19(14-20)16-34(8)17-29(24,6)7/h10-15H,9,16-17H2,1-8H3,(H,30,31,33).
What are the key properties of 1-(6-tert-butyl-2-pyridinyl)-2-ethyl-6-[(2,4,4,5-tetramethyl-1,3-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one?
1-(6-tert-butyl-2-pyridinyl)-2-ethyl-6-[(2,4,4,5-tetramethyl-1,3-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 499.66 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-tert-butyl-2-pyridinyl)-2-ethyl-6-[(2,4,4,5-tetramethyl-1,3-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 138536958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).