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

C22H27ClN6O2 — CID 25117985

IUPAC2-(4-acetylpiperazin-1-yl)-4-[(4-chlorophenyl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCC(=O)N1CCN(c2nc(NCc3ccc(Cl)cc3)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIInChI=1S/C22H27ClN6O2/c1-14(2)29-13-18-19(21(29)31)25-22(28-10-8-27(9-11-28)15(3)30)26-20(18)24-12-16-4-6-17(23)7-5-16/h4-7,14H,8-13H2,1-3H3,(H,24,25,26)
InChIKeyZLRNQUFXMFIXFC-UHFFFAOYSA-N
MW442.95 g/mol
LogP2.77
Rot. Bonds5

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

2-(4-acetylpiperazin-1-yl)-4-[(4-chlorophenyl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (PubChem CID 25117985) has the molecular formula C22H27ClN6O2 and a molecular weight of 442.95 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-4-[(4-chlorophenyl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-4-[(4-chlorophenyl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
PubChem CID25117985
Molecular FormulaC22H27ClN6O2
Molecular Weight442.95 g/mol
Exact Mass442.19
IUPAC Name2-(4-acetylpiperazin-1-yl)-4-[(4-chlorophenyl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCC(=O)N1CCN(c2nc(NCc3ccc(Cl)cc3)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIInChI=1S/C22H27ClN6O2/c1-14(2)29-13-18-19(21(29)31)25-22(28-10-8-27(9-11-28)15(3)30)26-20(18)24-12-16-4-6-17(23)7-5-16/h4-7,14H,8-13H2,1-3H3,(H,24,25,26)
InChIKeyZLRNQUFXMFIXFC-UHFFFAOYSA-N
XLogP2.77
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 986261
7-[(4-Chlorophenyl)methyl]-8-(ethylamino)-1,3-dimethylpurine-2,6-dione
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CID 982406
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CID 23027245
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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
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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

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-4-[(4-chlorophenyl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-4-[(4-chlorophenyl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (CID 25117985) is 2-(4-acetylpiperazin-1-yl)-4-[(4-chlorophenyl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-4-[(4-chlorophenyl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-4-[(4-chlorophenyl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is CC(=O)N1CCN(c2nc(NCc3ccc(Cl)cc3)c3c(n2)C(=O)N(C(C)C)C3)CC1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-4-[(4-chlorophenyl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The InChIKey is ZLRNQUFXMFIXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6O2/c1-14(2)29-13-18-19(21(29)31)25-22(28-10-8-27(9-11-28)15(3)30)26-20(18)24-12-16-4-6-17(23)7-5-16/h4-7,14H,8-13H2,1-3H3,(H,24,25,26).
What are the key properties of 2-(4-acetylpiperazin-1-yl)-4-[(4-chlorophenyl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
2-(4-acetylpiperazin-1-yl)-4-[(4-chlorophenyl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one has a molecular weight of 442.95 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-4-[(4-chlorophenyl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is sourced from PubChem (CID 25117985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).