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

C24H31ClN6O2 — CID 25120809

IUPAC2-(4-acetylpiperazin-1-yl)-4-[2-(4-chlorophenyl)propylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCC(=O)N1CCN(c2nc(NCC(C)c3ccc(Cl)cc3)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIInChI=1S/C24H31ClN6O2/c1-15(2)31-14-20-21(23(31)33)27-24(30-11-9-29(10-12-30)17(4)32)28-22(20)26-13-16(3)18-5-7-19(25)8-6-18/h5-8,15-16H,9-14H2,1-4H3,(H,26,27,28)
InChIKeyHZUJINQLAALSOQ-UHFFFAOYSA-N
MW471.01 g/mol
LogP3.38
Rot. Bonds6

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

2-(4-acetylpiperazin-1-yl)-4-[2-(4-chlorophenyl)propylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (PubChem CID 25120809) has the molecular formula C24H31ClN6O2 and a molecular weight of 471.01 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-4-[2-(4-chlorophenyl)propylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-4-[2-(4-chlorophenyl)propylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
PubChem CID25120809
Molecular FormulaC24H31ClN6O2
Molecular Weight471.01 g/mol
Exact Mass470.22
IUPAC Name2-(4-acetylpiperazin-1-yl)-4-[2-(4-chlorophenyl)propylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCC(=O)N1CCN(c2nc(NCC(C)c3ccc(Cl)cc3)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIInChI=1S/C24H31ClN6O2/c1-15(2)31-14-20-21(23(31)33)27-24(30-11-9-29(10-12-30)17(4)32)28-22(20)26-13-16(3)18-5-7-19(25)8-6-18/h5-8,15-16H,9-14H2,1-4H3,(H,26,27,28)
InChIKeyHZUJINQLAALSOQ-UHFFFAOYSA-N
XLogP3.38
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.01
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-4-[2-(4-chlorophenyl)propylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-4-[2-(4-chlorophenyl)propylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (CID 25120809) is 2-(4-acetylpiperazin-1-yl)-4-[2-(4-chlorophenyl)propylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-4-[2-(4-chlorophenyl)propylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-4-[2-(4-chlorophenyl)propylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is CC(=O)N1CCN(c2nc(NCC(C)c3ccc(Cl)cc3)c3c(n2)C(=O)N(C(C)C)C3)CC1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-4-[2-(4-chlorophenyl)propylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The InChIKey is HZUJINQLAALSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN6O2/c1-15(2)31-14-20-21(23(31)33)27-24(30-11-9-29(10-12-30)17(4)32)28-22(20)26-13-16(3)18-5-7-19(25)8-6-18/h5-8,15-16H,9-14H2,1-4H3,(H,26,27,28).
What are the key properties of 2-(4-acetylpiperazin-1-yl)-4-[2-(4-chlorophenyl)propylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
2-(4-acetylpiperazin-1-yl)-4-[2-(4-chlorophenyl)propylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one has a molecular weight of 471.01 g/mol, XLogP of 3.38, 6 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-[2-(4-chlorophenyl)propylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is sourced from PubChem (CID 25120809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).