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

C26H31N7O2 — CID 57480972

IUPAC2-(4-acetylpiperazin-1-yl)-4-[isoquinolin-3-ylmethyl(methyl)amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCC(=O)N1CCN(c2nc3c(c(N(C)Cc4cc5ccccc5cn4)n2)CN(C(C)C)C3=O)CC1
InChIInChI=1S/C26H31N7O2/c1-17(2)33-16-22-23(25(33)35)28-26(32-11-9-31(10-12-32)18(3)34)29-24(22)30(4)15-21-13-19-7-5-6-8-20(19)14-27-21/h5-8,13-14,17H,9-12,15-16H2,1-4H3
InChIKeyNUCDMFSRNOBIBN-UHFFFAOYSA-N
MW473.58 g/mol
LogP2.69
Rot. Bonds5

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

2-(4-acetylpiperazin-1-yl)-4-[isoquinolin-3-ylmethyl(methyl)amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (PubChem CID 57480972) has the molecular formula C26H31N7O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-4-[isoquinolin-3-ylmethyl(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-ylmethyl(methyl)amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
PubChem CID57480972
Molecular FormulaC26H31N7O2
Molecular Weight473.58 g/mol
Exact Mass473.25
IUPAC Name2-(4-acetylpiperazin-1-yl)-4-[isoquinolin-3-ylmethyl(methyl)amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCC(=O)N1CCN(c2nc3c(c(N(C)Cc4cc5ccccc5cn4)n2)CN(C(C)C)C3=O)CC1
InChIInChI=1S/C26H31N7O2/c1-17(2)33-16-22-23(25(33)35)28-26(32-11-9-31(10-12-32)18(3)34)29-24(22)30(4)15-21-13-19-7-5-6-8-20(19)14-27-21/h5-8,13-14,17H,9-12,15-16H2,1-4H3
InChIKeyNUCDMFSRNOBIBN-UHFFFAOYSA-N
XLogP2.69
TPSA85.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

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CID 23633277
4-(2-Cyclohexylaminopyridin-4-yl)-6-(piperazin-1-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one
CID 46901212
6-[(3S)-3-aminopiperidin-1-yl]-3-(isoquinolin-1-ylmethyl)-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 57391804
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CID 3071940
2-(4-Methylphenyl)-4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]quinoline
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CID 25093402
Pyridin-4-yl-(4-quinolin-2-ylpiperazin-1-yl)methanone
CID 706924
[5-(4-Fluorophenyl)-7-(trifluoromethyl)-2-pyrazolo[1,5-a]pyrimidinyl]-[2-(3-pyridinyl)-1-piperidinyl]methanone
CID 4917700
(R)-8-(3-aminopiperidin-1-yl)-7-(but-2-ynyl)-3-methyl-1-((3-methylisoquinolin-1-yl)methyl)-1H-purine-2,6(3H,7H)-dione
CID 10367502
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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-4-[isoquinolin-3-ylmethyl(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-ylmethyl(methyl)amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (CID 57480972) is 2-(4-acetylpiperazin-1-yl)-4-[isoquinolin-3-ylmethyl(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-ylmethyl(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-ylmethyl(methyl)amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is CC(=O)N1CCN(c2nc3c(c(N(C)Cc4cc5ccccc5cn4)n2)CN(C(C)C)C3=O)CC1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-4-[isoquinolin-3-ylmethyl(methyl)amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The InChIKey is NUCDMFSRNOBIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O2/c1-17(2)33-16-22-23(25(33)35)28-26(32-11-9-31(10-12-32)18(3)34)29-24(22)30(4)15-21-13-19-7-5-6-8-20(19)14-27-21/h5-8,13-14,17H,9-12,15-16H2,1-4H3.
What are the key properties of 2-(4-acetylpiperazin-1-yl)-4-[isoquinolin-3-ylmethyl(methyl)amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
2-(4-acetylpiperazin-1-yl)-4-[isoquinolin-3-ylmethyl(methyl)amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one has a molecular weight of 473.58 g/mol, XLogP of 2.69, 5 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-ylmethyl(methyl)amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is sourced from PubChem (CID 57480972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).