(4-pyrimidin-2-ylpiperazin-1-yl)-[2-(3,4,5-trimethoxyanilino)quinolin-3-yl]methanone

C27H28N6O4 — CID 155811607

IUPAC(4-pyrimidin-2-ylpiperazin-1-yl)-[2-(3,4,5-trimethoxyanilino)quinolin-3-yl]methanone
SMILESCOc1cc(Nc2nc3ccccc3cc2C(=O)N2CCN(c3ncccn3)CC2)cc(OC)c1OC
InChIInChI=1S/C27H28N6O4/c1-35-22-16-19(17-23(36-2)24(22)37-3)30-25-20(15-18-7-4-5-8-21(18)31-25)26(34)32-11-13-33(14-12-32)27-28-9-6-10-29-27/h4-10,15-17H,11-14H2,1-3H3,(H,30,31)
InChIKeySHTOEAJJBARGIT-UHFFFAOYSA-N
MW500.56 g/mol
LogP3.76
Rot. Bonds7

About (4-pyrimidin-2-ylpiperazin-1-yl)-[2-(3,4,5-trimethoxyanilino)quinolin-3-yl]methanone

(4-pyrimidin-2-ylpiperazin-1-yl)-[2-(3,4,5-trimethoxyanilino)quinolin-3-yl]methanone (PubChem CID 155811607) has the molecular formula C27H28N6O4 and a molecular weight of 500.56 g/mol. Its IUPAC name is (4-pyrimidin-2-ylpiperazin-1-yl)-[2-(3,4,5-trimethoxyanilino)quinolin-3-yl]methanone.

Molecular Properties

Compound Name(4-pyrimidin-2-ylpiperazin-1-yl)-[2-(3,4,5-trimethoxyanilino)quinolin-3-yl]methanone
PubChem CID155811607
Molecular FormulaC27H28N6O4
Molecular Weight500.56 g/mol
Exact Mass500.22
IUPAC Name(4-pyrimidin-2-ylpiperazin-1-yl)-[2-(3,4,5-trimethoxyanilino)quinolin-3-yl]methanone
SMILESCOc1cc(Nc2nc3ccccc3cc2C(=O)N2CCN(c3ncccn3)CC2)cc(OC)c1OC
InChIInChI=1S/C27H28N6O4/c1-35-22-16-19(17-23(36-2)24(22)37-3)30-25-20(15-18-7-4-5-8-21(18)31-25)26(34)32-11-13-33(14-12-32)27-28-9-6-10-29-27/h4-10,15-17H,11-14H2,1-3H3,(H,30,31)
InChIKeySHTOEAJJBARGIT-UHFFFAOYSA-N
XLogP3.76
TPSA101.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (4-pyrimidin-2-ylpiperazin-1-yl)-[2-(3,4,5-trimethoxyanilino)quinolin-3-yl]methanone with MolForge

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Related Compounds

(3-ethoxynaphthalen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 17458593
(2-hydroxy-3-methoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 112789368
2-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 140976987
(2-methylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 896524
N-(3,4-dimethoxyphenyl)-2-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]sulfanylacetamide
CID 24628279
(2-chloroquinolin-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 8010507
N-(3,4-dimethoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108866262
(2-propan-2-ylquinolin-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 26737251
(5-chloro-4-methoxy-2-methylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 110762112
1-[4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112888949
(2-methoxyphenyl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1072088
N-(3,4,5-trimethoxyphenyl)quinolin-2-amine
CID 57393025

Frequently Asked Questions

What is the IUPAC name of (4-pyrimidin-2-ylpiperazin-1-yl)-[2-(3,4,5-trimethoxyanilino)quinolin-3-yl]methanone?
The IUPAC name of (4-pyrimidin-2-ylpiperazin-1-yl)-[2-(3,4,5-trimethoxyanilino)quinolin-3-yl]methanone (CID 155811607) is (4-pyrimidin-2-ylpiperazin-1-yl)-[2-(3,4,5-trimethoxyanilino)quinolin-3-yl]methanone.
What is the SMILES notation for (4-pyrimidin-2-ylpiperazin-1-yl)-[2-(3,4,5-trimethoxyanilino)quinolin-3-yl]methanone?
The canonical SMILES for (4-pyrimidin-2-ylpiperazin-1-yl)-[2-(3,4,5-trimethoxyanilino)quinolin-3-yl]methanone is COc1cc(Nc2nc3ccccc3cc2C(=O)N2CCN(c3ncccn3)CC2)cc(OC)c1OC.
What is the InChIKey of (4-pyrimidin-2-ylpiperazin-1-yl)-[2-(3,4,5-trimethoxyanilino)quinolin-3-yl]methanone?
The InChIKey is SHTOEAJJBARGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O4/c1-35-22-16-19(17-23(36-2)24(22)37-3)30-25-20(15-18-7-4-5-8-21(18)31-25)26(34)32-11-13-33(14-12-32)27-28-9-6-10-29-27/h4-10,15-17H,11-14H2,1-3H3,(H,30,31).
What are the key properties of (4-pyrimidin-2-ylpiperazin-1-yl)-[2-(3,4,5-trimethoxyanilino)quinolin-3-yl]methanone?
(4-pyrimidin-2-ylpiperazin-1-yl)-[2-(3,4,5-trimethoxyanilino)quinolin-3-yl]methanone has a molecular weight of 500.56 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyrimidin-2-ylpiperazin-1-yl)-[2-(3,4,5-trimethoxyanilino)quinolin-3-yl]methanone is sourced from PubChem (CID 155811607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).