4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)pyrimidin-2-amine

C25H25ClN6O2 — CID 127052828

IUPAC4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)pyrimidin-2-amine
SMILESCOc1cc(Nc2nccc(N3CCN(c4ccnc5cc(Cl)ccc45)CC3)n2)cc(OC)c1
InChIInChI=1S/C25H25ClN6O2/c1-33-19-14-18(15-20(16-19)34-2)29-25-28-8-6-24(30-25)32-11-9-31(10-12-32)23-5-7-27-22-13-17(26)3-4-21(22)23/h3-8,13-16H,9-12H2,1-2H3,(H,28,29,30)
InChIKeySOPUPCWCVCCSKQ-UHFFFAOYSA-N
MW476.97 g/mol
LogP4.77
Rot. Bonds6

About 4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)pyrimidin-2-amine

4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)pyrimidin-2-amine (PubChem CID 127052828) has the molecular formula C25H25ClN6O2 and a molecular weight of 476.97 g/mol. Its IUPAC name is 4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)pyrimidin-2-amine
PubChem CID127052828
Molecular FormulaC25H25ClN6O2
Molecular Weight476.97 g/mol
Exact Mass476.17
IUPAC Name4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)pyrimidin-2-amine
SMILESCOc1cc(Nc2nccc(N3CCN(c4ccnc5cc(Cl)ccc45)CC3)n2)cc(OC)c1
InChIInChI=1S/C25H25ClN6O2/c1-33-19-14-18(15-20(16-19)34-2)29-25-28-8-6-24(30-25)32-11-9-31(10-12-32)23-5-7-27-22-13-17(26)3-4-21(22)23/h3-8,13-16H,9-12H2,1-2H3,(H,28,29,30)
InChIKeySOPUPCWCVCCSKQ-UHFFFAOYSA-N
XLogP4.77
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.97
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)pyrimidin-2-amine?
The IUPAC name of 4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)pyrimidin-2-amine (CID 127052828) is 4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)pyrimidin-2-amine is COc1cc(Nc2nccc(N3CCN(c4ccnc5cc(Cl)ccc45)CC3)n2)cc(OC)c1.
What is the InChIKey of 4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)pyrimidin-2-amine?
The InChIKey is SOPUPCWCVCCSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O2/c1-33-19-14-18(15-20(16-19)34-2)29-25-28-8-6-24(30-25)32-11-9-31(10-12-32)23-5-7-27-22-13-17(26)3-4-21(22)23/h3-8,13-16H,9-12H2,1-2H3,(H,28,29,30).
What are the key properties of 4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)pyrimidin-2-amine?
4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)pyrimidin-2-amine has a molecular weight of 476.97 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)pyrimidin-2-amine is sourced from PubChem (CID 127052828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).