(4-isoquinolin-3-ylpiperazin-1-yl)-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]methanone

C32H29N5O2 — CID 54580296

IUPAC(4-isoquinolin-3-ylpiperazin-1-yl)-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]methanone
SMILESCOc1ccc(-c2cnc(C(=O)N3CCN(c4cc5ccccc5cn4)CC3)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C32H29N5O2/c1-22-7-9-24(10-8-22)30-28(23-11-13-27(39-2)14-12-23)21-34-31(35-30)32(38)37-17-15-36(16-18-37)29-19-25-5-3-4-6-26(25)20-33-29/h3-14,19-21H,15-18H2,1-2H3
InChIKeyQQABGLMTWZDASC-UHFFFAOYSA-N
MW515.62 g/mol
LogP5.64
Rot. Bonds5

About (4-isoquinolin-3-ylpiperazin-1-yl)-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]methanone

(4-isoquinolin-3-ylpiperazin-1-yl)-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]methanone (PubChem CID 54580296) has the molecular formula C32H29N5O2 and a molecular weight of 515.62 g/mol. Its IUPAC name is (4-isoquinolin-3-ylpiperazin-1-yl)-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]methanone.

Molecular Properties

Compound Name(4-isoquinolin-3-ylpiperazin-1-yl)-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]methanone
PubChem CID54580296
Molecular FormulaC32H29N5O2
Molecular Weight515.62 g/mol
Exact Mass515.23
IUPAC Name(4-isoquinolin-3-ylpiperazin-1-yl)-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]methanone
SMILESCOc1ccc(-c2cnc(C(=O)N3CCN(c4cc5ccccc5cn4)CC3)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C32H29N5O2/c1-22-7-9-24(10-8-22)30-28(23-11-13-27(39-2)14-12-23)21-34-31(35-30)32(38)37-17-15-36(16-18-37)29-19-25-5-3-4-6-26(25)20-33-29/h3-14,19-21H,15-18H2,1-2H3
InChIKeyQQABGLMTWZDASC-UHFFFAOYSA-N
XLogP5.64
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.62
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-isoquinolin-3-ylpiperazin-1-yl)-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]methanone?
The IUPAC name of (4-isoquinolin-3-ylpiperazin-1-yl)-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]methanone (CID 54580296) is (4-isoquinolin-3-ylpiperazin-1-yl)-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]methanone.
What is the SMILES notation for (4-isoquinolin-3-ylpiperazin-1-yl)-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]methanone?
The canonical SMILES for (4-isoquinolin-3-ylpiperazin-1-yl)-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]methanone is COc1ccc(-c2cnc(C(=O)N3CCN(c4cc5ccccc5cn4)CC3)nc2-c2ccc(C)cc2)cc1.
What is the InChIKey of (4-isoquinolin-3-ylpiperazin-1-yl)-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]methanone?
The InChIKey is QQABGLMTWZDASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O2/c1-22-7-9-24(10-8-22)30-28(23-11-13-27(39-2)14-12-23)21-34-31(35-30)32(38)37-17-15-36(16-18-37)29-19-25-5-3-4-6-26(25)20-33-29/h3-14,19-21H,15-18H2,1-2H3.
What are the key properties of (4-isoquinolin-3-ylpiperazin-1-yl)-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]methanone?
(4-isoquinolin-3-ylpiperazin-1-yl)-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]methanone has a molecular weight of 515.62 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-isoquinolin-3-ylpiperazin-1-yl)-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]methanone is sourced from PubChem (CID 54580296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).