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

C26H35FN6O2 — CID 91059914

IUPAC1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]-3-methylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(NC(C)(C)Cc3ccc(F)cc3)c3cn(C(C)C)c(O)c3n2)C(C)C1
InChIInChI=1S/C26H35FN6O2/c1-16(2)33-15-21-22(24(33)35)28-25(32-12-11-31(18(4)34)14-17(32)3)29-23(21)30-26(5,6)13-19-7-9-20(27)10-8-19/h7-10,15-17,35H,11-14H2,1-6H3,(H,28,29,30)
InChIKeyRRAGNDKNDUPICX-UHFFFAOYSA-N
MW482.60 g/mol
LogP4.35
Rot. Bonds6

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

1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]-3-methylpiperazin-1-yl]ethanone (PubChem CID 91059914) has the molecular formula C26H35FN6O2 and a molecular weight of 482.60 g/mol. Its IUPAC name is 1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]-3-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]-3-methylpiperazin-1-yl]ethanone
PubChem CID91059914
Molecular FormulaC26H35FN6O2
Molecular Weight482.60 g/mol
Exact Mass482.28
IUPAC Name1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]-3-methylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(NC(C)(C)Cc3ccc(F)cc3)c3cn(C(C)C)c(O)c3n2)C(C)C1
InChIInChI=1S/C26H35FN6O2/c1-16(2)33-15-21-22(24(33)35)28-25(32-12-11-31(18(4)34)14-17(32)3)29-23(21)30-26(5,6)13-19-7-9-20(27)10-8-19/h7-10,15-17,35H,11-14H2,1-6H3,(H,28,29,30)
InChIKeyRRAGNDKNDUPICX-UHFFFAOYSA-N
XLogP4.35
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-[4-[7-hydroxy-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 91238119
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
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
1-[4-[7-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 91431003
3-methyl-4-[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]piperazine-1-carboxylic acid
CID 175527908
1-[3-methyl-4-[6-propan-2-yl-4-(quinolin-3-ylmethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 91017410
1-[4-[7-hydroxy-6-propan-2-yl-4-[[(1R)-1-quinolin-6-ylethyl]amino]pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 91369852
1-[(3R)-4-(5-tert-butylpyrimidin-2-yl)-3-methylpiperazin-1-yl]ethanone
CID 167420915
2-[3-(dimethylamino)pyrrolidin-1-yl]-6-propan-2-yl-4-(quinolin-3-ylmethylamino)pyrrolo[3,4-d]pyrimidin-7-ol
CID 91152991
6-[2-(4-acetyl-2-methylpiperazin-1-yl)pyrimidin-5-yl]-2-methyl-1H-indazol-3-one
CID 122620398
1-[4-[7-hydroxy-4-[methyl-[(7-methylisoquinolin-3-yl)methyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 91492865
2-(4-acetyl-2-methylpiperazin-1-yl)-N-methyl-4-(2-methylsulfonylanilino)pyrimidine-5-carboxamide
CID 176858344

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]-3-methylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]-3-methylpiperazin-1-yl]ethanone (CID 91059914) is 1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]-3-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]-3-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]-3-methylpiperazin-1-yl]ethanone is CC(=O)N1CCN(c2nc(NC(C)(C)Cc3ccc(F)cc3)c3cn(C(C)C)c(O)c3n2)C(C)C1.
What is the InChIKey of 1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]-3-methylpiperazin-1-yl]ethanone?
The InChIKey is RRAGNDKNDUPICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN6O2/c1-16(2)33-15-21-22(24(33)35)28-25(32-12-11-31(18(4)34)14-17(32)3)29-23(21)30-26(5,6)13-19-7-9-20(27)10-8-19/h7-10,15-17,35H,11-14H2,1-6H3,(H,28,29,30).
What are the key properties of 1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]-3-methylpiperazin-1-yl]ethanone?
1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]-3-methylpiperazin-1-yl]ethanone has a molecular weight of 482.60 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]-3-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 91059914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).