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

C24H23ClN6O — CID 127049419

IUPAC4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(4-methoxyphenyl)pyrimidin-2-amine
SMILESCOc1ccc(Nc2nccc(N3CCN(c4ccnc5cc(Cl)ccc45)CC3)n2)cc1
InChIInChI=1S/C24H23ClN6O/c1-32-19-5-3-18(4-6-19)28-24-27-11-9-23(29-24)31-14-12-30(13-15-31)22-8-10-26-21-16-17(25)2-7-20(21)22/h2-11,16H,12-15H2,1H3,(H,27,28,29)
InChIKeyMRRGTNVNHRWAIZ-UHFFFAOYSA-N
MW446.94 g/mol
LogP4.76
Rot. Bonds5

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

4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(4-methoxyphenyl)pyrimidin-2-amine (PubChem CID 127049419) has the molecular formula C24H23ClN6O and a molecular weight of 446.94 g/mol. Its IUPAC name is 4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(4-methoxyphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(4-methoxyphenyl)pyrimidin-2-amine
PubChem CID127049419
Molecular FormulaC24H23ClN6O
Molecular Weight446.94 g/mol
Exact Mass446.16
IUPAC Name4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(4-methoxyphenyl)pyrimidin-2-amine
SMILESCOc1ccc(Nc2nccc(N3CCN(c4ccnc5cc(Cl)ccc45)CC3)n2)cc1
InChIInChI=1S/C24H23ClN6O/c1-32-19-5-3-18(4-6-19)28-24-27-11-9-23(29-24)31-14-12-30(13-15-31)22-8-10-26-21-16-17(25)2-7-20(21)22/h2-11,16H,12-15H2,1H3,(H,27,28,29)
InChIKeyMRRGTNVNHRWAIZ-UHFFFAOYSA-N
XLogP4.76
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 54.76
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)pyrimidin-2-amine?
The IUPAC name of 4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(4-methoxyphenyl)pyrimidin-2-amine (CID 127049419) is 4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(4-methoxyphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(4-methoxyphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(4-methoxyphenyl)pyrimidin-2-amine is COc1ccc(Nc2nccc(N3CCN(c4ccnc5cc(Cl)ccc45)CC3)n2)cc1.
What is the InChIKey of 4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(4-methoxyphenyl)pyrimidin-2-amine?
The InChIKey is MRRGTNVNHRWAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O/c1-32-19-5-3-18(4-6-19)28-24-27-11-9-23(29-24)31-14-12-30(13-15-31)22-8-10-26-21-16-17(25)2-7-20(21)22/h2-11,16H,12-15H2,1H3,(H,27,28,29).
What are the key properties of 4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(4-methoxyphenyl)pyrimidin-2-amine?
4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(4-methoxyphenyl)pyrimidin-2-amine has a molecular weight of 446.94 g/mol, XLogP of 4.76, 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)pyrimidin-2-amine is sourced from PubChem (CID 127049419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).