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

C29H37N7O — CID 138536900

IUPAC1-(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
SMILESCCn1c(=O)c2cnc(Nc3cc(C)c4c(c3)CN(C)CC4(C)C)nc2n1-c1ccnc(C(C)(C)C)c1
InChIInChI=1S/C29H37N7O/c1-9-35-26(37)22-15-31-27(33-25(22)36(35)21-10-11-30-23(14-21)28(3,4)5)32-20-12-18(2)24-19(13-20)16-34(8)17-29(24,6)7/h10-15H,9,16-17H2,1-8H3,(H,31,32,33)
InChIKeyHDVDKCFICUDKCM-UHFFFAOYSA-N
MW499.66 g/mol
LogP5.07
Rot. Bonds4

About 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

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 (PubChem CID 138536900) has the molecular formula C29H37N7O and a molecular weight of 499.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID138536900
Molecular FormulaC29H37N7O
Molecular Weight499.66 g/mol
Exact Mass499.31
IUPAC Name1-(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
SMILESCCn1c(=O)c2cnc(Nc3cc(C)c4c(c3)CN(C)CC4(C)C)nc2n1-c1ccnc(C(C)(C)C)c1
InChIInChI=1S/C29H37N7O/c1-9-35-26(37)22-15-31-27(33-25(22)36(35)21-10-11-30-23(14-21)28(3,4)5)32-20-12-18(2)24-19(13-20)16-34(8)17-29(24,6)7/h10-15H,9,16-17H2,1-8H3,(H,31,32,33)
InChIKeyHDVDKCFICUDKCM-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

Analyze 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 with MolForge

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Related Compounds

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
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
1-(2-tert-butyl-4-pyridinyl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138522917
1-(2-tert-butyl-4-pyridinyl)-6-[(8-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-2-ethylpyrazolo[3,4-d]pyrimidin-3-one
CID 138536169
1-(2-tert-butyl-4-pyridinyl)-2-prop-2-enyl-6-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one
CID 138536478
2-ethyl-1-[2-[2-(methylamino)propan-2-yl]-4-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536550
2-ethyl-6-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-1-(6-oxo-1-propan-2-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one
CID 166899210
1-(2-tert-butyl-4-pyridinyl)-6-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 138537074
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-prop-2-enyl-6-(5,6,7,8-tetrahydro-1,7-naphthyridin-3-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537495
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
2-ethyl-1-(3-methoxyphenyl)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one
CID 59555941

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1c(=O)c2cnc(Nc3cc(C)c4c(c3)CN(C)CC4(C)C)nc2n1-c1ccnc(C(C)(C)C)c1.
What is the InChIKey of 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?
The InChIKey is HDVDKCFICUDKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O/c1-9-35-26(37)22-15-31-27(33-25(22)36(35)21-10-11-30-23(14-21)28(3,4)5)32-20-12-18(2)24-19(13-20)16-34(8)17-29(24,6)7/h10-15H,9,16-17H2,1-8H3,(H,31,32,33).
What are the key properties of 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?
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 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-(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 is sourced from PubChem (CID 138536900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).