2-(4-acetylpiperazin-1-yl)-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-6-(1-methoxypropan-2-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-one

C26H35FN6O3 — CID 57431896

IUPAC2-(4-acetylpiperazin-1-yl)-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-6-(1-methoxypropan-2-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCOCC(C)N1Cc2c(NC(C)(C)Cc3ccc(F)cc3)nc(N3CCN(C(C)=O)CC3)nc2C1=O
InChIInChI=1S/C26H35FN6O3/c1-17(16-36-5)33-15-21-22(24(33)35)28-25(32-12-10-31(11-13-32)18(2)34)29-23(21)30-26(3,4)14-19-6-8-20(27)9-7-19/h6-9,17H,10-16H2,1-5H3,(H,28,29,30)
InChIKeyAZXQPVSNPOMXBL-UHFFFAOYSA-N
MW498.60 g/mol
LogP2.71
Rot. Bonds8

About 2-(4-acetylpiperazin-1-yl)-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-6-(1-methoxypropan-2-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-one

2-(4-acetylpiperazin-1-yl)-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-6-(1-methoxypropan-2-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-one (PubChem CID 57431896) has the molecular formula C26H35FN6O3 and a molecular weight of 498.60 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-6-(1-methoxypropan-2-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-6-(1-methoxypropan-2-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-one
PubChem CID57431896
Molecular FormulaC26H35FN6O3
Molecular Weight498.60 g/mol
Exact Mass498.28
IUPAC Name2-(4-acetylpiperazin-1-yl)-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-6-(1-methoxypropan-2-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCOCC(C)N1Cc2c(NC(C)(C)Cc3ccc(F)cc3)nc(N3CCN(C(C)=O)CC3)nc2C1=O
InChIInChI=1S/C26H35FN6O3/c1-17(16-36-5)33-15-21-22(24(33)35)28-25(32-12-10-31(11-13-32)18(2)34)29-23(21)30-26(3,4)14-19-6-8-20(27)9-7-19/h6-9,17H,10-16H2,1-5H3,(H,28,29,30)
InChIKeyAZXQPVSNPOMXBL-UHFFFAOYSA-N
XLogP2.71
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(4-acetylpiperazin-1-yl)-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-6-(1-methoxypropan-2-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-one with MolForge

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Related Compounds

2-(4-acetylpiperazin-1-yl)-4-[[4-[(dimethylamino)methyl]phenyl]methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 71021279
4-[[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile
CID 71021202
2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[1-(4-propylphenyl)ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57431774
2-(4-acetylpiperazin-1-yl)-4-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57431822
2-(4-acetylpiperazin-1-yl)-4-[(1-methylindol-5-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57431922
2-(4-acetylpiperazin-1-yl)-4-[(2-methylquinolin-6-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57431855
2-(4-acetylpiperazin-1-yl)-6-[(2S)-butan-2-yl]-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57431898
1-[4-[5-amino-4-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-6-(C-methyl-N-propan-2-ylcarbonimidoyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 134396290
2-(4-acetylpiperazin-1-yl)-4-[[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 25120454
2-(4-acetylpiperazin-1-yl)-4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57480960
6-[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]hexanoic acid
CID 174592469
2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[1-(4-propan-2-yloxyphenyl)ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57480956

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-6-(1-methoxypropan-2-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-6-(1-methoxypropan-2-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-one (CID 57431896) is 2-(4-acetylpiperazin-1-yl)-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-6-(1-methoxypropan-2-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-one.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-6-(1-methoxypropan-2-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-6-(1-methoxypropan-2-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-one is COCC(C)N1Cc2c(NC(C)(C)Cc3ccc(F)cc3)nc(N3CCN(C(C)=O)CC3)nc2C1=O.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-6-(1-methoxypropan-2-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The InChIKey is AZXQPVSNPOMXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN6O3/c1-17(16-36-5)33-15-21-22(24(33)35)28-25(32-12-10-31(11-13-32)18(2)34)29-23(21)30-26(3,4)14-19-6-8-20(27)9-7-19/h6-9,17H,10-16H2,1-5H3,(H,28,29,30).
What are the key properties of 2-(4-acetylpiperazin-1-yl)-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-6-(1-methoxypropan-2-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-one?
2-(4-acetylpiperazin-1-yl)-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-6-(1-methoxypropan-2-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-one has a molecular weight of 498.60 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-6-(1-methoxypropan-2-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-one is sourced from PubChem (CID 57431896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).