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

C23H30N6O2 — CID 68723360

IUPAC2-(4-acetylpiperazin-1-yl)-4-[(4-methylphenyl)methylamino]-6-propyl-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCCCN1Cc2c(NCc3ccc(C)cc3)nc(N3CCN(C(C)=O)CC3)nc2C1=O
InChIInChI=1S/C23H30N6O2/c1-4-9-29-15-19-20(22(29)31)25-23(28-12-10-27(11-13-28)17(3)30)26-21(19)24-14-18-7-5-16(2)6-8-18/h5-8H,4,9-15H2,1-3H3,(H,24,25,26)
InChIKeyJSBNXWNHYHRZAY-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.43
Rot. Bonds6

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

2-(4-acetylpiperazin-1-yl)-4-[(4-methylphenyl)methylamino]-6-propyl-5H-pyrrolo[3,4-d]pyrimidin-7-one (PubChem CID 68723360) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-4-[(4-methylphenyl)methylamino]-6-propyl-5H-pyrrolo[3,4-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-4-[(4-methylphenyl)methylamino]-6-propyl-5H-pyrrolo[3,4-d]pyrimidin-7-one
PubChem CID68723360
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name2-(4-acetylpiperazin-1-yl)-4-[(4-methylphenyl)methylamino]-6-propyl-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCCCN1Cc2c(NCc3ccc(C)cc3)nc(N3CCN(C(C)=O)CC3)nc2C1=O
InChIInChI=1S/C23H30N6O2/c1-4-9-29-15-19-20(22(29)31)25-23(28-12-10-27(11-13-28)17(3)30)26-21(19)24-14-18-7-5-16(2)6-8-18/h5-8H,4,9-15H2,1-3H3,(H,24,25,26)
InChIKeyJSBNXWNHYHRZAY-UHFFFAOYSA-N
XLogP2.43
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.43
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-[(4-methylphenyl)methylamino]-6-propyl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-4-[(4-methylphenyl)methylamino]-6-propyl-5H-pyrrolo[3,4-d]pyrimidin-7-one (CID 68723360) is 2-(4-acetylpiperazin-1-yl)-4-[(4-methylphenyl)methylamino]-6-propyl-5H-pyrrolo[3,4-d]pyrimidin-7-one.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-4-[(4-methylphenyl)methylamino]-6-propyl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-4-[(4-methylphenyl)methylamino]-6-propyl-5H-pyrrolo[3,4-d]pyrimidin-7-one is CCCN1Cc2c(NCc3ccc(C)cc3)nc(N3CCN(C(C)=O)CC3)nc2C1=O.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-4-[(4-methylphenyl)methylamino]-6-propyl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The InChIKey is JSBNXWNHYHRZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-4-9-29-15-19-20(22(29)31)25-23(28-12-10-27(11-13-28)17(3)30)26-21(19)24-14-18-7-5-16(2)6-8-18/h5-8H,4,9-15H2,1-3H3,(H,24,25,26).
What are the key properties of 2-(4-acetylpiperazin-1-yl)-4-[(4-methylphenyl)methylamino]-6-propyl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
2-(4-acetylpiperazin-1-yl)-4-[(4-methylphenyl)methylamino]-6-propyl-5H-pyrrolo[3,4-d]pyrimidin-7-one has a molecular weight of 422.53 g/mol, XLogP of 2.43, 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-[(4-methylphenyl)methylamino]-6-propyl-5H-pyrrolo[3,4-d]pyrimidin-7-one is sourced from PubChem (CID 68723360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).