2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-[(4-methoxyphenyl)methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

C21H26N4O2 — CID 147990433

IUPAC2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-[(4-methoxyphenyl)methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESCOc1ccc(Cc2nc(N3[C@H](C)CCC[C@@H]3C)nc3c2C(=O)NC3)cc1
InChIInChI=1S/C21H26N4O2/c1-13-5-4-6-14(2)25(13)21-23-17(19-18(24-21)12-22-20(19)26)11-15-7-9-16(27-3)10-8-15/h7-10,13-14H,4-6,11-12H2,1-3H3,(H,22,26)/t13-,14+
InChIKeyIUYQBBLRZAOXFX-OKILXGFUSA-N
MW366.47 g/mol
LogP3.09
Rot. Bonds4

About 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-[(4-methoxyphenyl)methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-[(4-methoxyphenyl)methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 147990433) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-[(4-methoxyphenyl)methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-[(4-methoxyphenyl)methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
PubChem CID147990433
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-[(4-methoxyphenyl)methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESCOc1ccc(Cc2nc(N3[C@H](C)CCC[C@@H]3C)nc3c2C(=O)NC3)cc1
InChIInChI=1S/C21H26N4O2/c1-13-5-4-6-14(2)25(13)21-23-17(19-18(24-21)12-22-20(19)26)11-15-7-9-16(27-3)10-8-15/h7-10,13-14H,4-6,11-12H2,1-3H3,(H,22,26)/t13-,14+
InChIKeyIUYQBBLRZAOXFX-OKILXGFUSA-N
XLogP3.09
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,6-dimethylpiperidin-1-yl)-4-(4-methoxyanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;ethane
CID 144913313
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-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-[4-[(3R)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 118347941
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
4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 149323256
N-ethyl-2-[4-[[2-(2-methylpiperidin-1-yl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide
CID 166988982
4-[[4-(1-cyclobutyl-2-oxopyrrolidin-3-yl)phenyl]methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 147263794
3-[(4-methoxyphenyl)methyl]-5-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine
CID 117150362
3-(azepan-1-yl)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 136779789
N-(2,6-dimethylpiperidin-1-yl)-1-(4-methoxyphenyl)propan-2-imine
CID 23941482
1-[(4-methoxyphenyl)methyl]-6-methylpiperidin-2-one;6-methylpiperidin-2-one
CID 159724380
1-tert-butyl-3-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 82588157

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-[(4-methoxyphenyl)methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-[(4-methoxyphenyl)methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (CID 147990433) is 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-[(4-methoxyphenyl)methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-[(4-methoxyphenyl)methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-[(4-methoxyphenyl)methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is COc1ccc(Cc2nc(N3[C@H](C)CCC[C@@H]3C)nc3c2C(=O)NC3)cc1.
What is the InChIKey of 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-[(4-methoxyphenyl)methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is IUYQBBLRZAOXFX-OKILXGFUSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-13-5-4-6-14(2)25(13)21-23-17(19-18(24-21)12-22-20(19)26)11-15-7-9-16(27-3)10-8-15/h7-10,13-14H,4-6,11-12H2,1-3H3,(H,22,26)/t13-,14+.
What are the key properties of 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-[(4-methoxyphenyl)methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-[(4-methoxyphenyl)methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 366.47 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-[(4-methoxyphenyl)methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 147990433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).