4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-2-amine

C25H25ClN6O — CID 127052760

IUPAC4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-2-amine
SMILESCOc1ccc(Nc2nc(C)cc(N3CCN(c4ccnc5cc(Cl)ccc45)CC3)n2)cc1
InChIInChI=1S/C25H25ClN6O/c1-17-15-24(30-25(28-17)29-19-4-6-20(33-2)7-5-19)32-13-11-31(12-14-32)23-9-10-27-22-16-18(26)3-8-21(22)23/h3-10,15-16H,11-14H2,1-2H3,(H,28,29,30)
InChIKeyKICHHULZQUPQRH-UHFFFAOYSA-N
MW460.97 g/mol
LogP5.07
Rot. Bonds5

About 4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-2-amine

4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-2-amine (PubChem CID 127052760) has the molecular formula C25H25ClN6O and a molecular weight of 460.97 g/mol. Its IUPAC name is 4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-2-amine
PubChem CID127052760
Molecular FormulaC25H25ClN6O
Molecular Weight460.97 g/mol
Exact Mass460.18
IUPAC Name4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-2-amine
SMILESCOc1ccc(Nc2nc(C)cc(N3CCN(c4ccnc5cc(Cl)ccc45)CC3)n2)cc1
InChIInChI=1S/C25H25ClN6O/c1-17-15-24(30-25(28-17)29-19-4-6-20(33-2)7-5-19)32-13-11-31(12-14-32)23-9-10-27-22-16-18(26)3-8-21(22)23/h3-10,15-16H,11-14H2,1-2H3,(H,28,29,30)
InChIKeyKICHHULZQUPQRH-UHFFFAOYSA-N
XLogP5.07
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.97
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-2-amine?
The IUPAC name of 4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-2-amine (CID 127052760) is 4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-2-amine is COc1ccc(Nc2nc(C)cc(N3CCN(c4ccnc5cc(Cl)ccc45)CC3)n2)cc1.
What is the InChIKey of 4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-2-amine?
The InChIKey is KICHHULZQUPQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O/c1-17-15-24(30-25(28-17)29-19-4-6-20(33-2)7-5-19)32-13-11-31(12-14-32)23-9-10-27-22-16-18(26)3-8-21(22)23/h3-10,15-16H,11-14H2,1-2H3,(H,28,29,30).
What are the key properties of 4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-2-amine?
4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-2-amine has a molecular weight of 460.97 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-2-amine is sourced from PubChem (CID 127052760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).