1-[4-[7-hydroxy-4-[1-[4-(2-methylpropyl)phenyl]ethylamino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone

C27H38N6O2 — CID 90782463

IUPAC1-[4-[7-hydroxy-4-[1-[4-(2-methylpropyl)phenyl]ethylamino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(NC(C)c3ccc(CC(C)C)cc3)c3cn(C(C)C)c(O)c3n2)CC1
InChIInChI=1S/C27H38N6O2/c1-17(2)15-21-7-9-22(10-8-21)19(5)28-25-23-16-33(18(3)4)26(35)24(23)29-27(30-25)32-13-11-31(12-14-32)20(6)34/h7-10,16-19,35H,11-15H2,1-6H3,(H,28,29,30)
InChIKeySVAGRQYQHHQXGA-UHFFFAOYSA-N
MW478.64 g/mol
LogP4.76
Rot. Bonds7

About 1-[4-[7-hydroxy-4-[1-[4-(2-methylpropyl)phenyl]ethylamino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone

1-[4-[7-hydroxy-4-[1-[4-(2-methylpropyl)phenyl]ethylamino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone (PubChem CID 90782463) has the molecular formula C27H38N6O2 and a molecular weight of 478.64 g/mol. Its IUPAC name is 1-[4-[7-hydroxy-4-[1-[4-(2-methylpropyl)phenyl]ethylamino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[7-hydroxy-4-[1-[4-(2-methylpropyl)phenyl]ethylamino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
PubChem CID90782463
Molecular FormulaC27H38N6O2
Molecular Weight478.64 g/mol
Exact Mass478.31
IUPAC Name1-[4-[7-hydroxy-4-[1-[4-(2-methylpropyl)phenyl]ethylamino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(NC(C)c3ccc(CC(C)C)cc3)c3cn(C(C)C)c(O)c3n2)CC1
InChIInChI=1S/C27H38N6O2/c1-17(2)15-21-7-9-22(10-8-21)19(5)28-25-23-16-33(18(3)4)26(35)24(23)29-27(30-25)32-13-11-31(12-14-32)20(6)34/h7-10,16-19,35H,11-15H2,1-6H3,(H,28,29,30)
InChIKeySVAGRQYQHHQXGA-UHFFFAOYSA-N
XLogP4.76
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[7-hydroxy-4-[1-[4-(2-methylpropyl)phenyl]ethylamino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

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-[4-[4-[[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 90934913
1-[4-[7-hydroxy-4-[1-(4-methylphenyl)propylamino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 91228698
1-[4-[7-hydroxy-6-propan-2-yl-4-[[(1R)-1-quinolin-3-ylethyl]amino]pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 90750837
1-[4-[7-hydroxy-4-[[(4-methoxyphenyl)-phenylmethyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 90994264
1-[4-[4-[[(1R)-1-(4-ethoxy-2-fluorophenyl)ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 91104228
1-[4-[7-hydroxy-4-[(8-methylquinolin-6-yl)methylamino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 91566814
4-(benzhydrylamino)-2-morpholin-4-yl-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol
CID 91518831
2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[1-(4-propylphenyl)ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57431774
4-[[(4-chlorophenyl)-phenylmethyl]amino]-2-morpholin-4-yl-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol
CID 90844132
(7R)-2-(4-acetylpiperazin-1-yl)-4-[1-[4-(hydroxymethyl)phenyl]ethylamino]-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-7-carbaldehyde
CID 175266002
1-[4-[7-hydroxy-4-[isoquinolin-3-ylmethyl(propan-2-yl)amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 91397533

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-hydroxy-4-[1-[4-(2-methylpropyl)phenyl]ethylamino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[7-hydroxy-4-[1-[4-(2-methylpropyl)phenyl]ethylamino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone (CID 90782463) is 1-[4-[7-hydroxy-4-[1-[4-(2-methylpropyl)phenyl]ethylamino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[7-hydroxy-4-[1-[4-(2-methylpropyl)phenyl]ethylamino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[7-hydroxy-4-[1-[4-(2-methylpropyl)phenyl]ethylamino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nc(NC(C)c3ccc(CC(C)C)cc3)c3cn(C(C)C)c(O)c3n2)CC1.
What is the InChIKey of 1-[4-[7-hydroxy-4-[1-[4-(2-methylpropyl)phenyl]ethylamino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is SVAGRQYQHHQXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O2/c1-17(2)15-21-7-9-22(10-8-21)19(5)28-25-23-16-33(18(3)4)26(35)24(23)29-27(30-25)32-13-11-31(12-14-32)20(6)34/h7-10,16-19,35H,11-15H2,1-6H3,(H,28,29,30).
What are the key properties of 1-[4-[7-hydroxy-4-[1-[4-(2-methylpropyl)phenyl]ethylamino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
1-[4-[7-hydroxy-4-[1-[4-(2-methylpropyl)phenyl]ethylamino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 478.64 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-hydroxy-4-[1-[4-(2-methylpropyl)phenyl]ethylamino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 90782463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).