4-[[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile

C23H27N7O2 — CID 71021202

IUPAC4-[[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile
SMILESCC(=O)N1CCN(c2nc(NCc3ccc(C#N)cc3)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIInChI=1S/C23H27N7O2/c1-15(2)30-14-19-20(22(30)32)26-23(29-10-8-28(9-11-29)16(3)31)27-21(19)25-13-18-6-4-17(12-24)5-7-18/h4-7,15H,8-11,13-14H2,1-3H3,(H,25,26,27)
InChIKeyPPXQOVYJLVFKRK-UHFFFAOYSA-N
MW433.52 g/mol
LogP1.99
Rot. Bonds5

About 4-[[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile

4-[[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile (PubChem CID 71021202) has the molecular formula C23H27N7O2 and a molecular weight of 433.52 g/mol. Its IUPAC name is 4-[[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile
PubChem CID71021202
Molecular FormulaC23H27N7O2
Molecular Weight433.52 g/mol
Exact Mass433.22
IUPAC Name4-[[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile
SMILESCC(=O)N1CCN(c2nc(NCc3ccc(C#N)cc3)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIInChI=1S/C23H27N7O2/c1-15(2)30-14-19-20(22(30)32)26-23(29-10-8-28(9-11-29)16(3)31)27-21(19)25-13-18-6-4-17(12-24)5-7-18/h4-7,15H,8-11,13-14H2,1-3H3,(H,25,26,27)
InChIKeyPPXQOVYJLVFKRK-UHFFFAOYSA-N
XLogP1.99
TPSA105.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile 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
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)-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-[(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-[(1,5-dimethylpyrazol-3-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57499956
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-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57499944
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)-4-[(4-methylphenyl)methylamino]-6-propyl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 68723360
2-(4-acetylpiperazin-1-yl)-4-amino-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57499990
2-(4-acetylpiperazin-1-yl)-6-[(2S)-butan-2-yl]-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57431898
ethyl 4-[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]butanoate
CID 57499989

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile?
The IUPAC name of 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) is 4-[[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile is CC(=O)N1CCN(c2nc(NCc3ccc(C#N)cc3)c3c(n2)C(=O)N(C(C)C)C3)CC1.
What is the InChIKey of 4-[[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile?
The InChIKey is PPXQOVYJLVFKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O2/c1-15(2)30-14-19-20(22(30)32)26-23(29-10-8-28(9-11-29)16(3)31)27-21(19)25-13-18-6-4-17(12-24)5-7-18/h4-7,15H,8-11,13-14H2,1-3H3,(H,25,26,27).
What are the key properties of 4-[[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile?
4-[[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile has a molecular weight of 433.52 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 71021202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).