2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

C19H24N6O — CID 53251797

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESCc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)nc3c2C(=O)NC3)c1
InChIInChI=1S/C19H24N6O/c1-11-5-4-6-12(9-11)22-17-16-15(10-21-18(16)26)24-19(25-17)23-14-8-3-2-7-13(14)20/h4-6,9,13-14H,2-3,7-8,10,20H2,1H3,(H,21,26)(H2,22,23,24,25)/t13-,14+/m0/s1
InChIKeyVPNLOOYVNORYBV-UONOGXRCSA-N
MW352.44 g/mol
LogP2.45
Rot. Bonds4

About 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 53251797) has the molecular formula C19H24N6O and a molecular weight of 352.44 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
PubChem CID53251797
Molecular FormulaC19H24N6O
Molecular Weight352.44 g/mol
Exact Mass352.20
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESCc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)nc3c2C(=O)NC3)c1
InChIInChI=1S/C19H24N6O/c1-11-5-4-6-12(9-11)22-17-16-15(10-21-18(16)26)24-19(25-17)23-14-8-3-2-7-13(14)20/h4-6,9,13-14H,2-3,7-8,10,20H2,1H3,(H,21,26)(H2,22,23,24,25)/t13-,14+/m0/s1
InChIKeyVPNLOOYVNORYBV-UONOGXRCSA-N
XLogP2.45
TPSA104.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one with MolForge

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Related Compounds

Prt-060318
CID 11493841
6-((1R,2S)-2-Aminocyclohexylamino)-7-chloro-4-(m-tolylamino)-1H-pyrrolo[3,4-c]pyridin-3(2H)-one
CID 53250672
6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridine-7-carbonitrile
CID 53250673
6-((1R,2S)-2-Aminocyclohexylamino)-7-fluoro-4-(m-tolylamino)-1H-pyrrolo[3,4-c]pyridin-3(2H)-one
CID 53252274
4-[4-[2-[4-(2,2-Difluoroethyl)piperazin-1-yl]-2-oxoethyl]anilino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 118341344
2-(2,6-Difluorophenyl)-4-[4-(2-oxopyrrolidin-3-yl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 118341392
7-Benzyl-1,3-dimethyl-8-m-tolylamino-3,7-dihydro-purine-2,6-dione
CID 645065
6-[(2-Aminocyclohexyl)amino]-2-(3-methylanilino)pyridine-3-carboxamide
CID 9949798
4-(benzhydrylamino)-2-piperazin-1-yl-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 25117612
2-(4-acetylpiperazin-1-yl)-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 25121856
6-((1R,2S)-2-aminocyclohexylamino)-2-(m-tolylamino)nicotinamide
CID 44565885
6-((1R,2S)-2-Aminocyclohexylamino)-4-(m-tolylamino)-1H-pyrrolo[3,4-c]pyridin-3(2H)-one
CID 53251953

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (CID 53251797) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)nc3c2C(=O)NC3)c1.
What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is VPNLOOYVNORYBV-UONOGXRCSA-N. The full InChI is InChI=1S/C19H24N6O/c1-11-5-4-6-12(9-11)22-17-16-15(10-21-18(16)26)24-19(25-17)23-14-8-3-2-7-13(14)20/h4-6,9,13-14H,2-3,7-8,10,20H2,1H3,(H,21,26)(H2,22,23,24,25)/t13-,14+/m0/s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 352.44 g/mol, XLogP of 2.45, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 53251797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).