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

C29H33ClN6O2 — CID 25122223

IUPAC2-(4-acetylpiperazin-1-yl)-4-[benzyl-[(4-chlorophenyl)methyl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCC(=O)N1CCN(c2nc3c(c(N(Cc4ccccc4)Cc4ccc(Cl)cc4)n2)CN(C(C)C)C3=O)CC1
InChIInChI=1S/C29H33ClN6O2/c1-20(2)36-19-25-26(28(36)38)31-29(34-15-13-33(14-16-34)21(3)37)32-27(25)35(17-22-7-5-4-6-8-22)18-23-9-11-24(30)12-10-23/h4-12,20H,13-19H2,1-3H3
InChIKeyJJNXTCASRAASTO-UHFFFAOYSA-N
MW533.08 g/mol
LogP4.37
Rot. Bonds7

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

2-(4-acetylpiperazin-1-yl)-4-[benzyl-[(4-chlorophenyl)methyl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (PubChem CID 25122223) has the molecular formula C29H33ClN6O2 and a molecular weight of 533.08 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-4-[benzyl-[(4-chlorophenyl)methyl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-4-[benzyl-[(4-chlorophenyl)methyl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
PubChem CID25122223
Molecular FormulaC29H33ClN6O2
Molecular Weight533.08 g/mol
Exact Mass532.24
IUPAC Name2-(4-acetylpiperazin-1-yl)-4-[benzyl-[(4-chlorophenyl)methyl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCC(=O)N1CCN(c2nc3c(c(N(Cc4ccccc4)Cc4ccc(Cl)cc4)n2)CN(C(C)C)C3=O)CC1
InChIInChI=1S/C29H33ClN6O2/c1-20(2)36-19-25-26(28(36)38)31-29(34-15-13-33(14-16-34)21(3)37)32-27(25)35(17-22-7-5-4-6-8-22)18-23-9-11-24(30)12-10-23/h4-12,20H,13-19H2,1-3H3
InChIKeyJJNXTCASRAASTO-UHFFFAOYSA-N
XLogP4.37
TPSA72.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.08
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(4-Chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 1113965
7-(4-chlorobenzyl)-1,3-dimethyl-8-(4-methylpiperazin-1-yl)-1H-purine-2,6(3H,7H)-dione
CID 986261
8-[(4-benzylpiperazin-1-yl)methyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 3687766
4-(benzhydrylamino)-2-piperazin-1-yl-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 25117612
4-(benzhydrylamino)-2-(4-methylsulfonylpiperazin-1-yl)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 25117615
2-(4-acetylpiperazin-1-yl)-4-[2-(4-chlorophenyl)propylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 25120809
2-(4-acetylpiperazin-1-yl)-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 25121856
2-(4-acetylpiperazin-1-yl)-4-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 25122581
2-(4-acetylpiperazin-1-yl)-4-[[1-(4-chlorophenyl)cyclobutyl]methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57431769
2-(4-acetylpiperazin-1-yl)-4-(benzhydrylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57431796
4-(benzhydrylamino)-2-morpholin-4-yl-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57431799
2-[4-[4-(benzhydrylamino)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]-N,N-dimethylacetamide
CID 57431802

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-4-[benzyl-[(4-chlorophenyl)methyl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-4-[benzyl-[(4-chlorophenyl)methyl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (CID 25122223) is 2-(4-acetylpiperazin-1-yl)-4-[benzyl-[(4-chlorophenyl)methyl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-4-[benzyl-[(4-chlorophenyl)methyl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-4-[benzyl-[(4-chlorophenyl)methyl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is CC(=O)N1CCN(c2nc3c(c(N(Cc4ccccc4)Cc4ccc(Cl)cc4)n2)CN(C(C)C)C3=O)CC1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-4-[benzyl-[(4-chlorophenyl)methyl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The InChIKey is JJNXTCASRAASTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN6O2/c1-20(2)36-19-25-26(28(36)38)31-29(34-15-13-33(14-16-34)21(3)37)32-27(25)35(17-22-7-5-4-6-8-22)18-23-9-11-24(30)12-10-23/h4-12,20H,13-19H2,1-3H3.
What are the key properties of 2-(4-acetylpiperazin-1-yl)-4-[benzyl-[(4-chlorophenyl)methyl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
2-(4-acetylpiperazin-1-yl)-4-[benzyl-[(4-chlorophenyl)methyl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one has a molecular weight of 533.08 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-4-[benzyl-[(4-chlorophenyl)methyl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is sourced from PubChem (CID 25122223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).