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

C18H21FN6O — CID 53251798

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-fluoroanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESN[C@H]1CCCC[C@H]1Nc1nc2c(c(Nc3cccc(F)c3)n1)C(=O)NC2
InChIInChI=1S/C18H21FN6O/c19-10-4-3-5-11(8-10)22-16-15-14(9-21-17(15)26)24-18(25-16)23-13-7-2-1-6-12(13)20/h3-5,8,12-13H,1-2,6-7,9,20H2,(H,21,26)(H2,22,23,24,25)/t12-,13+/m0/s1
InChIKeyYOWCQOMDWAKWJH-QWHCGFSZSA-N
MW356.41 g/mol
LogP2.28
Rot. Bonds4

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

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-fluoroanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 53251798) has the molecular formula C18H21FN6O and a molecular weight of 356.41 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-fluoroanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-fluoroanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
PubChem CID53251798
Molecular FormulaC18H21FN6O
Molecular Weight356.41 g/mol
Exact Mass356.18
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-fluoroanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESN[C@H]1CCCC[C@H]1Nc1nc2c(c(Nc3cccc(F)c3)n1)C(=O)NC2
InChIInChI=1S/C18H21FN6O/c19-10-4-3-5-11(8-10)22-16-15-14(9-21-17(15)26)24-18(25-16)23-13-7-2-1-6-12(13)20/h3-5,8,12-13H,1-2,6-7,9,20H2,(H,21,26)(H2,22,23,24,25)/t12-,13+/m0/s1
InChIKeyYOWCQOMDWAKWJH-QWHCGFSZSA-N
XLogP2.28
TPSA104.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-((1R,2S)-2-Aminocyclohexylamino)-4-(m-tolylamino)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-one
CID 53251797
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
N-((cis)-4-(4-(dimethylamino)-6-methylpyrimidin-2-ylamino)cyclohexyl)-4-fluorobenzamide
CID 23027830
3-amino-1-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one
CID 49857242
6-((1R,2S)-2-Aminocyclohexylamino)-4-(m-tolylamino)-1H-pyrrolo[3,4-c]pyridin-3(2H)-one
CID 53251953
6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-methyl-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 58317600
2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethylacetamide
CID 91864575
2-(2,6-Difluorophenyl)-4-[4-(2-morpholin-4-yl-2-oxoethyl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 118341351
2-(2,6-Difluorophenyl)-4-[4-(2-oxopiperidin-3-yl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 118341357

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-fluoroanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-fluoroanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (CID 53251798) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-fluoroanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-fluoroanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-fluoroanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is N[C@H]1CCCC[C@H]1Nc1nc2c(c(Nc3cccc(F)c3)n1)C(=O)NC2.
What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-fluoroanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is YOWCQOMDWAKWJH-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H21FN6O/c19-10-4-3-5-11(8-10)22-16-15-14(9-21-17(15)26)24-18(25-16)23-13-7-2-1-6-12(13)20/h3-5,8,12-13H,1-2,6-7,9,20H2,(H,21,26)(H2,22,23,24,25)/t12-,13+/m0/s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-fluoroanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-fluoroanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 356.41 g/mol, XLogP of 2.28, 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-fluoroanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 53251798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).