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

C25H29N7O2 — CID 57431852

IUPAC2-(4-acetylpiperazin-1-yl)-4-(isoquinolin-3-ylmethylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCC(=O)N1CCN(c2nc(NCc3cc4ccccc4cn3)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIInChI=1S/C25H29N7O2/c1-16(2)32-15-21-22(24(32)34)28-25(31-10-8-30(9-11-31)17(3)33)29-23(21)27-14-20-12-18-6-4-5-7-19(18)13-26-20/h4-7,12-13,16H,8-11,14-15H2,1-3H3,(H,27,28,29)
InChIKeyKDIZLZUNMOJKHK-UHFFFAOYSA-N
MW459.55 g/mol
LogP2.67
Rot. Bonds5

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

2-(4-acetylpiperazin-1-yl)-4-(isoquinolin-3-ylmethylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (PubChem CID 57431852) 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-ylmethylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-4-(isoquinolin-3-ylmethylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
PubChem CID57431852
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC Name2-(4-acetylpiperazin-1-yl)-4-(isoquinolin-3-ylmethylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCC(=O)N1CCN(c2nc(NCc3cc4ccccc4cn3)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIInChI=1S/C25H29N7O2/c1-16(2)32-15-21-22(24(32)34)28-25(31-10-8-30(9-11-31)17(3)33)29-23(21)27-14-20-12-18-6-4-5-7-19(18)13-26-20/h4-7,12-13,16H,8-11,14-15H2,1-3H3,(H,27,28,29)
InChIKeyKDIZLZUNMOJKHK-UHFFFAOYSA-N
XLogP2.67
TPSA94.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(4-acetylpiperazin-1-yl)-4-(isoquinolin-3-ylmethylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-4-(isoquinolin-3-ylmethylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-4-(isoquinolin-3-ylmethylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (CID 57431852) is 2-(4-acetylpiperazin-1-yl)-4-(isoquinolin-3-ylmethylamino)-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-ylmethylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-4-(isoquinolin-3-ylmethylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is CC(=O)N1CCN(c2nc(NCc3cc4ccccc4cn3)c3c(n2)C(=O)N(C(C)C)C3)CC1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-4-(isoquinolin-3-ylmethylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The InChIKey is KDIZLZUNMOJKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2/c1-16(2)32-15-21-22(24(32)34)28-25(31-10-8-30(9-11-31)17(3)33)29-23(21)27-14-20-12-18-6-4-5-7-19(18)13-26-20/h4-7,12-13,16H,8-11,14-15H2,1-3H3,(H,27,28,29).
What are the key properties of 2-(4-acetylpiperazin-1-yl)-4-(isoquinolin-3-ylmethylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
2-(4-acetylpiperazin-1-yl)-4-(isoquinolin-3-ylmethylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one has a molecular weight of 459.55 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 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-ylmethylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is sourced from PubChem (CID 57431852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).