6-[(2,4-dimethoxyphenyl)methyl]-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-(4-methoxyanilino)-7H-pyrrolo[3,4-d]pyrimidin-5-one

C29H35N5O4 — CID 118395227

IUPAC6-[(2,4-dimethoxyphenyl)methyl]-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-(4-methoxyanilino)-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCOc1ccc(Nc2nc(N3[C@H](C)CCC[C@@H]3C)nc3c2C(=O)N(Cc2ccc(OC)cc2OC)C3)cc1
InChIInChI=1S/C29H35N5O4/c1-18-7-6-8-19(2)34(18)29-31-24-17-33(16-20-9-12-23(37-4)15-25(20)38-5)28(35)26(24)27(32-29)30-21-10-13-22(36-3)14-11-21/h9-15,18-19H,6-8,16-17H2,1-5H3,(H,30,31,32)/t18-,19+
InChIKeyMPDHBEDPXMSQJD-KDURUIRLSA-N
MW517.63 g/mol
LogP5.17
Rot. Bonds8

About 6-[(2,4-dimethoxyphenyl)methyl]-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-(4-methoxyanilino)-7H-pyrrolo[3,4-d]pyrimidin-5-one

6-[(2,4-dimethoxyphenyl)methyl]-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-(4-methoxyanilino)-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 118395227) has the molecular formula C29H35N5O4 and a molecular weight of 517.63 g/mol. Its IUPAC name is 6-[(2,4-dimethoxyphenyl)methyl]-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-(4-methoxyanilino)-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name6-[(2,4-dimethoxyphenyl)methyl]-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-(4-methoxyanilino)-7H-pyrrolo[3,4-d]pyrimidin-5-one
PubChem CID118395227
Molecular FormulaC29H35N5O4
Molecular Weight517.63 g/mol
Exact Mass517.27
IUPAC Name6-[(2,4-dimethoxyphenyl)methyl]-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-(4-methoxyanilino)-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCOc1ccc(Nc2nc(N3[C@H](C)CCC[C@@H]3C)nc3c2C(=O)N(Cc2ccc(OC)cc2OC)C3)cc1
InChIInChI=1S/C29H35N5O4/c1-18-7-6-8-19(2)34(18)29-31-24-17-33(16-20-9-12-23(37-4)15-25(20)38-5)28(35)26(24)27(32-29)30-21-10-13-22(36-3)14-11-21/h9-15,18-19H,6-8,16-17H2,1-5H3,(H,30,31,32)/t18-,19+
InChIKeyMPDHBEDPXMSQJD-KDURUIRLSA-N
XLogP5.17
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[(2,4-dimethoxyphenyl)methyl]-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-(4-methoxyanilino)-7H-pyrrolo[3,4-d]pyrimidin-5-one with MolForge

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Related Compounds

6-[(2,4-dimethoxyphenyl)methyl]-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 159346135
2-(2,6-dimethylpiperidin-1-yl)-4-(4-methoxyanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;ethane
CID 144913313
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(1-methyl-2-oxopyrrolidin-3-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethane
CID 144913422
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-methoxyethoxy)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methanol
CID 144913333
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(trifluoromethylsulfonyl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 118348324
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)amino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 122526103
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[(3R)-1,3-dimethyl-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 118348222
4-[(4-cyclobutyloxyphenyl)methyl]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 162459489
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[1-(2-morpholin-4-ylethyl)-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;(2,4-dimethoxyphenyl)methanamine;formaldehyde
CID 144913404
methyl 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]cyclobutane-1-carboxylate
CID 118347915
methyl N-[(1S,2R)-2-[[6-[(2,4-dimethoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 118281756
[(1R,2S)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid
CID 87320294

Frequently Asked Questions

What is the IUPAC name of 6-[(2,4-dimethoxyphenyl)methyl]-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-(4-methoxyanilino)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 6-[(2,4-dimethoxyphenyl)methyl]-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-(4-methoxyanilino)-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 118395227) is 6-[(2,4-dimethoxyphenyl)methyl]-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-(4-methoxyanilino)-7H-pyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 6-[(2,4-dimethoxyphenyl)methyl]-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-(4-methoxyanilino)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 6-[(2,4-dimethoxyphenyl)methyl]-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-(4-methoxyanilino)-7H-pyrrolo[3,4-d]pyrimidin-5-one is COc1ccc(Nc2nc(N3[C@H](C)CCC[C@@H]3C)nc3c2C(=O)N(Cc2ccc(OC)cc2OC)C3)cc1.
What is the InChIKey of 6-[(2,4-dimethoxyphenyl)methyl]-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-(4-methoxyanilino)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is MPDHBEDPXMSQJD-KDURUIRLSA-N. The full InChI is InChI=1S/C29H35N5O4/c1-18-7-6-8-19(2)34(18)29-31-24-17-33(16-20-9-12-23(37-4)15-25(20)38-5)28(35)26(24)27(32-29)30-21-10-13-22(36-3)14-11-21/h9-15,18-19H,6-8,16-17H2,1-5H3,(H,30,31,32)/t18-,19+.
What are the key properties of 6-[(2,4-dimethoxyphenyl)methyl]-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-(4-methoxyanilino)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
6-[(2,4-dimethoxyphenyl)methyl]-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-(4-methoxyanilino)-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 517.63 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,4-dimethoxyphenyl)methyl]-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-(4-methoxyanilino)-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 118395227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).