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

C25H29N7O2 — CID 68966319

IUPAC2-(4-acetylpiperazin-1-yl)-4-[isoquinolin-3-yl(methyl)amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCC(=O)N1CCN(c2nc3c(c(N(C)c4cc5ccccc5cn4)n2)CN(C(C)C)C3=O)CC1
InChIInChI=1S/C25H29N7O2/c1-16(2)32-15-20-22(24(32)34)27-25(31-11-9-30(10-12-31)17(3)33)28-23(20)29(4)21-13-18-7-5-6-8-19(18)14-26-21/h5-8,13-14,16H,9-12,15H2,1-4H3
InChIKeyCOAZVDOQAKOZPB-UHFFFAOYSA-N
MW459.55 g/mol
LogP2.83
Rot. Bonds4

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

2-(4-acetylpiperazin-1-yl)-4-[isoquinolin-3-yl(methyl)amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (PubChem CID 68966319) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-4-[isoquinolin-3-yl(methyl)amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-4-[isoquinolin-3-yl(methyl)amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
PubChem CID68966319
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC Name2-(4-acetylpiperazin-1-yl)-4-[isoquinolin-3-yl(methyl)amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCC(=O)N1CCN(c2nc3c(c(N(C)c4cc5ccccc5cn4)n2)CN(C(C)C)C3=O)CC1
InChIInChI=1S/C25H29N7O2/c1-16(2)32-15-20-22(24(32)34)27-25(31-11-9-30(10-12-31)17(3)33)28-23(20)29(4)21-13-18-7-5-6-8-19(18)14-26-21/h5-8,13-14,16H,9-12,15H2,1-4H3
InChIKeyCOAZVDOQAKOZPB-UHFFFAOYSA-N
XLogP2.83
TPSA85.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-4-[isoquinolin-3-yl(methyl)amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-4-[isoquinolin-3-yl(methyl)amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (CID 68966319) is 2-(4-acetylpiperazin-1-yl)-4-[isoquinolin-3-yl(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-[isoquinolin-3-yl(methyl)amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-4-[isoquinolin-3-yl(methyl)amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is CC(=O)N1CCN(c2nc3c(c(N(C)c4cc5ccccc5cn4)n2)CN(C(C)C)C3=O)CC1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-4-[isoquinolin-3-yl(methyl)amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The InChIKey is COAZVDOQAKOZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2/c1-16(2)32-15-20-22(24(32)34)27-25(31-11-9-30(10-12-31)17(3)33)28-23(20)29(4)21-13-18-7-5-6-8-19(18)14-26-21/h5-8,13-14,16H,9-12,15H2,1-4H3.
What are the key properties of 2-(4-acetylpiperazin-1-yl)-4-[isoquinolin-3-yl(methyl)amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
2-(4-acetylpiperazin-1-yl)-4-[isoquinolin-3-yl(methyl)amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one has a molecular weight of 459.55 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-4-[isoquinolin-3-yl(methyl)amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is sourced from PubChem (CID 68966319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).