3-chloro-6-[2-(diethylamino)pyrimidin-5-yl]-4-N-(2,5-dimethylphenyl)quinoline-2,4-diamine

C25H27ClN6 — CID 126570273

IUPAC3-chloro-6-[2-(diethylamino)pyrimidin-5-yl]-4-N-(2,5-dimethylphenyl)quinoline-2,4-diamine
SMILESCCN(CC)c1ncc(-c2ccc3nc(N)c(Cl)c(Nc4cc(C)ccc4C)c3c2)cn1
InChIInChI=1S/C25H27ClN6/c1-5-32(6-2)25-28-13-18(14-29-25)17-9-10-20-19(12-17)23(22(26)24(27)31-20)30-21-11-15(3)7-8-16(21)4/h7-14H,5-6H2,1-4H3,(H3,27,30,31)
InChIKeyCXDYHAAJOQLHIQ-UHFFFAOYSA-N
MW446.99 g/mol
LogP6.13
Rot. Bonds6

About 3-chloro-6-[2-(diethylamino)pyrimidin-5-yl]-4-N-(2,5-dimethylphenyl)quinoline-2,4-diamine

3-chloro-6-[2-(diethylamino)pyrimidin-5-yl]-4-N-(2,5-dimethylphenyl)quinoline-2,4-diamine (PubChem CID 126570273) has the molecular formula C25H27ClN6 and a molecular weight of 446.99 g/mol. Its IUPAC name is 3-chloro-6-[2-(diethylamino)pyrimidin-5-yl]-4-N-(2,5-dimethylphenyl)quinoline-2,4-diamine.

Molecular Properties

Compound Name3-chloro-6-[2-(diethylamino)pyrimidin-5-yl]-4-N-(2,5-dimethylphenyl)quinoline-2,4-diamine
PubChem CID126570273
Molecular FormulaC25H27ClN6
Molecular Weight446.99 g/mol
Exact Mass446.20
IUPAC Name3-chloro-6-[2-(diethylamino)pyrimidin-5-yl]-4-N-(2,5-dimethylphenyl)quinoline-2,4-diamine
SMILESCCN(CC)c1ncc(-c2ccc3nc(N)c(Cl)c(Nc4cc(C)ccc4C)c3c2)cn1
InChIInChI=1S/C25H27ClN6/c1-5-32(6-2)25-28-13-18(14-29-25)17-9-10-20-19(12-17)23(22(26)24(27)31-20)30-21-11-15(3)7-8-16(21)4/h7-14H,5-6H2,1-4H3,(H3,27,30,31)
InChIKeyCXDYHAAJOQLHIQ-UHFFFAOYSA-N
XLogP6.13
TPSA79.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.99
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-chloro-6-[2-(diethylamino)pyrimidin-5-yl]-4-N-(2,5-dimethylphenyl)quinoline-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[2-(diethylamino)pyrimidin-5-yl]-4-N-(2,5-dimethylphenyl)quinoline-2,4-diamine?
The IUPAC name of 3-chloro-6-[2-(diethylamino)pyrimidin-5-yl]-4-N-(2,5-dimethylphenyl)quinoline-2,4-diamine (CID 126570273) is 3-chloro-6-[2-(diethylamino)pyrimidin-5-yl]-4-N-(2,5-dimethylphenyl)quinoline-2,4-diamine.
What is the SMILES notation for 3-chloro-6-[2-(diethylamino)pyrimidin-5-yl]-4-N-(2,5-dimethylphenyl)quinoline-2,4-diamine?
The canonical SMILES for 3-chloro-6-[2-(diethylamino)pyrimidin-5-yl]-4-N-(2,5-dimethylphenyl)quinoline-2,4-diamine is CCN(CC)c1ncc(-c2ccc3nc(N)c(Cl)c(Nc4cc(C)ccc4C)c3c2)cn1.
What is the InChIKey of 3-chloro-6-[2-(diethylamino)pyrimidin-5-yl]-4-N-(2,5-dimethylphenyl)quinoline-2,4-diamine?
The InChIKey is CXDYHAAJOQLHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6/c1-5-32(6-2)25-28-13-18(14-29-25)17-9-10-20-19(12-17)23(22(26)24(27)31-20)30-21-11-15(3)7-8-16(21)4/h7-14H,5-6H2,1-4H3,(H3,27,30,31).
What are the key properties of 3-chloro-6-[2-(diethylamino)pyrimidin-5-yl]-4-N-(2,5-dimethylphenyl)quinoline-2,4-diamine?
3-chloro-6-[2-(diethylamino)pyrimidin-5-yl]-4-N-(2,5-dimethylphenyl)quinoline-2,4-diamine has a molecular weight of 446.99 g/mol, XLogP of 6.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[2-(diethylamino)pyrimidin-5-yl]-4-N-(2,5-dimethylphenyl)quinoline-2,4-diamine is sourced from PubChem (CID 126570273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).