4-[4-(7-chloro-8-methoxyquinolin-4-yl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)-6-methylpyrimidin-2-amine

C27H29ClN6O3 — CID 177306305

IUPAC4-[4-(7-chloro-8-methoxyquinolin-4-yl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)-6-methylpyrimidin-2-amine
SMILESCOc1cc(Nc2nc(C)cc(N3CCN(c4ccnc5c(OC)c(Cl)ccc45)CC3)n2)cc(OC)c1
InChIInChI=1S/C27H29ClN6O3/c1-17-13-24(32-27(30-17)31-18-14-19(35-2)16-20(15-18)36-3)34-11-9-33(10-12-34)23-7-8-29-25-21(23)5-6-22(28)26(25)37-4/h5-8,13-16H,9-12H2,1-4H3,(H,30,31,32)
InChIKeyHMNWQJAOYWWGLZ-UHFFFAOYSA-N
MW521.02 g/mol
LogP5.08
Rot. Bonds7

About 4-[4-(7-chloro-8-methoxyquinolin-4-yl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)-6-methylpyrimidin-2-amine

4-[4-(7-chloro-8-methoxyquinolin-4-yl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)-6-methylpyrimidin-2-amine (PubChem CID 177306305) has the molecular formula C27H29ClN6O3 and a molecular weight of 521.02 g/mol. Its IUPAC name is 4-[4-(7-chloro-8-methoxyquinolin-4-yl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-(7-chloro-8-methoxyquinolin-4-yl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)-6-methylpyrimidin-2-amine
PubChem CID177306305
Molecular FormulaC27H29ClN6O3
Molecular Weight521.02 g/mol
Exact Mass520.20
IUPAC Name4-[4-(7-chloro-8-methoxyquinolin-4-yl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)-6-methylpyrimidin-2-amine
SMILESCOc1cc(Nc2nc(C)cc(N3CCN(c4ccnc5c(OC)c(Cl)ccc45)CC3)n2)cc(OC)c1
InChIInChI=1S/C27H29ClN6O3/c1-17-13-24(32-27(30-17)31-18-14-19(35-2)16-20(15-18)36-3)34-11-9-33(10-12-34)23-7-8-29-25-21(23)5-6-22(28)26(25)37-4/h5-8,13-16H,9-12H2,1-4H3,(H,30,31,32)
InChIKeyHMNWQJAOYWWGLZ-UHFFFAOYSA-N
XLogP5.08
TPSA84.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.02
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[4-(7-chloro-8-methoxyquinolin-4-yl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)-6-methylpyrimidin-2-amine with MolForge

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Related Compounds

4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)-6-methylpyrimidin-2-amine
CID 127052761
4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(4-fluorophenyl)-6-methylpyrimidin-2-amine
CID 127051589
4-(azepan-1-yl)-N-(3,4-dichlorophenyl)-6-methylpyrimidin-2-amine
CID 112926654
4-chloro-7-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-8-fluoroquinoline
CID 133304273
4-[4-(7-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)-6-methylpyrimidin-2-amine
CID 177306307
4-(4-benzylpiperidin-1-yl)-N-(4-methoxyphenyl)-6-methylpyrimidin-2-amine
CID 112925823
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 112913929
N-(3,5-dichlorophenyl)-4-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-amine
CID 112910843
N-(3,4-dimethylphenyl)-4-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 112923972
N-(4-chloro-2,5-dimethoxyphenyl)-4-methyl-6-pyrrolidin-1-ylpyrimidin-2-amine
CID 112909403
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-6-piperidin-1-ylpyrimidin-2-amine
CID 112910130
2-(3,5-dimethoxyanilino)-6-methylpyrimidine-4-carbonitrile
CID 107543373

Frequently Asked Questions

What is the IUPAC name of 4-[4-(7-chloro-8-methoxyquinolin-4-yl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)-6-methylpyrimidin-2-amine?
The IUPAC name of 4-[4-(7-chloro-8-methoxyquinolin-4-yl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)-6-methylpyrimidin-2-amine (CID 177306305) is 4-[4-(7-chloro-8-methoxyquinolin-4-yl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[4-(7-chloro-8-methoxyquinolin-4-yl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-[4-(7-chloro-8-methoxyquinolin-4-yl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)-6-methylpyrimidin-2-amine is COc1cc(Nc2nc(C)cc(N3CCN(c4ccnc5c(OC)c(Cl)ccc45)CC3)n2)cc(OC)c1.
What is the InChIKey of 4-[4-(7-chloro-8-methoxyquinolin-4-yl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)-6-methylpyrimidin-2-amine?
The InChIKey is HMNWQJAOYWWGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O3/c1-17-13-24(32-27(30-17)31-18-14-19(35-2)16-20(15-18)36-3)34-11-9-33(10-12-34)23-7-8-29-25-21(23)5-6-22(28)26(25)37-4/h5-8,13-16H,9-12H2,1-4H3,(H,30,31,32).
What are the key properties of 4-[4-(7-chloro-8-methoxyquinolin-4-yl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)-6-methylpyrimidin-2-amine?
4-[4-(7-chloro-8-methoxyquinolin-4-yl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)-6-methylpyrimidin-2-amine has a molecular weight of 521.02 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(7-chloro-8-methoxyquinolin-4-yl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)-6-methylpyrimidin-2-amine is sourced from PubChem (CID 177306305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).