1-[4-[4-[cyclopentyl-[(4-fluorophenyl)methyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone

C27H35FN6O2 — CID 90905647

IUPAC1-[4-[4-[cyclopentyl-[(4-fluorophenyl)methyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(N(Cc3ccc(F)cc3)C3CCCC3)c3cn(C(C)C)c(O)c3n2)CC1
InChIInChI=1S/C27H35FN6O2/c1-18(2)33-17-23-24(26(33)36)29-27(32-14-12-31(13-15-32)19(3)35)30-25(23)34(22-6-4-5-7-22)16-20-8-10-21(28)11-9-20/h8-11,17-18,22,36H,4-7,12-16H2,1-3H3
InChIKeyKDXFCHNUXUZGIK-UHFFFAOYSA-N
MW494.62 g/mol
LogP4.47
Rot. Bonds6

About 1-[4-[4-[cyclopentyl-[(4-fluorophenyl)methyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone

1-[4-[4-[cyclopentyl-[(4-fluorophenyl)methyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone (PubChem CID 90905647) has the molecular formula C27H35FN6O2 and a molecular weight of 494.62 g/mol. Its IUPAC name is 1-[4-[4-[cyclopentyl-[(4-fluorophenyl)methyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[cyclopentyl-[(4-fluorophenyl)methyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
PubChem CID90905647
Molecular FormulaC27H35FN6O2
Molecular Weight494.62 g/mol
Exact Mass494.28
IUPAC Name1-[4-[4-[cyclopentyl-[(4-fluorophenyl)methyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(N(Cc3ccc(F)cc3)C3CCCC3)c3cn(C(C)C)c(O)c3n2)CC1
InChIInChI=1S/C27H35FN6O2/c1-18(2)33-17-23-24(26(33)36)29-27(32-14-12-31(13-15-32)19(3)35)30-25(23)34(22-6-4-5-7-22)16-20-8-10-21(28)11-9-20/h8-11,17-18,22,36H,4-7,12-16H2,1-3H3
InChIKeyKDXFCHNUXUZGIK-UHFFFAOYSA-N
XLogP4.47
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[4-[cyclopentyl-[(4-fluorophenyl)methyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

3-[2-(Cyclopentylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-8-ol
CID 10134921
6-(3-Methylphenyl)-2-(4-methylpiperidin-1-yl)pyrrolo[3,4-d]pyrimidin-5-ol
CID 155540987
2-(Dimethylamino)-6-(1-phenylethyl)pyrrolo[3,4-d]pyrimidin-5-ol
CID 155541503
6-[(3-Fluorophenyl)methyl]-2-morpholin-4-ylpyrrolo[3,4-d]pyrimidin-5-ol
CID 155545635
6-[(3-Fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)pyrrolo[3,4-d]pyrimidin-5-ol
CID 155545665
6-[(3-Fluorophenyl)methyl]-2-(4-hydroxypiperidin-1-yl)pyrrolo[3,4-d]pyrimidin-5-ol
CID 155551394
2-(4-Methylpiperidin-1-yl)-6-phenylpyrrolo[3,4-d]pyrimidin-5-ol
CID 155557041
6-(4-Fluorophenyl)-2-(4-methylpiperidin-1-yl)pyrrolo[3,4-d]pyrimidin-5-ol
CID 155564217
5-[2-[6-Amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]ethynyl]pyridin-3-ol
CID 23579517
5-[[2-amino-3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-5-yl]methyl]-1-[2-(4-fluorophenyl)ethyl]-3H-imidazo[4,5-c]pyridin-5-ium-2-one
CID 70320051
1-[4-[4-[[(1R)-1-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 90696193
1-[4-[4-[[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 90708866

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[cyclopentyl-[(4-fluorophenyl)methyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[cyclopentyl-[(4-fluorophenyl)methyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone (CID 90905647) is 1-[4-[4-[cyclopentyl-[(4-fluorophenyl)methyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[cyclopentyl-[(4-fluorophenyl)methyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[cyclopentyl-[(4-fluorophenyl)methyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nc(N(Cc3ccc(F)cc3)C3CCCC3)c3cn(C(C)C)c(O)c3n2)CC1.
What is the InChIKey of 1-[4-[4-[cyclopentyl-[(4-fluorophenyl)methyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is KDXFCHNUXUZGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN6O2/c1-18(2)33-17-23-24(26(33)36)29-27(32-14-12-31(13-15-32)19(3)35)30-25(23)34(22-6-4-5-7-22)16-20-8-10-21(28)11-9-20/h8-11,17-18,22,36H,4-7,12-16H2,1-3H3.
What are the key properties of 1-[4-[4-[cyclopentyl-[(4-fluorophenyl)methyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
1-[4-[4-[cyclopentyl-[(4-fluorophenyl)methyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 494.62 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[cyclopentyl-[(4-fluorophenyl)methyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 90905647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).