2-N-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine

C31H32ClN9 — CID 51041944

IUPAC2-N-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCCN1CCN(c2nc(Nc3ccc(C)cc3)nc(Nc3cccc(Nc4ccnc5cc(Cl)ccc45)c3)n2)CC1
InChIInChI=1S/C31H32ClN9/c1-3-40-15-17-41(18-16-40)31-38-29(35-23-10-7-21(2)8-11-23)37-30(39-31)36-25-6-4-5-24(20-25)34-27-13-14-33-28-19-22(32)9-12-26(27)28/h4-14,19-20H,3,15-18H2,1-2H3,(H,33,34)(H2,35,36,37,38,39)
InChIKeyXXFHVTFZUJALDI-UHFFFAOYSA-N
MW566.11 g/mol
LogP6.75
Rot. Bonds8

About 2-N-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine

2-N-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 51041944) has the molecular formula C31H32ClN9 and a molecular weight of 566.11 g/mol. Its IUPAC name is 2-N-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID51041944
Molecular FormulaC31H32ClN9
Molecular Weight566.11 g/mol
Exact Mass565.25
IUPAC Name2-N-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCCN1CCN(c2nc(Nc3ccc(C)cc3)nc(Nc3cccc(Nc4ccnc5cc(Cl)ccc45)c3)n2)CC1
InChIInChI=1S/C31H32ClN9/c1-3-40-15-17-41(18-16-40)31-38-29(35-23-10-7-21(2)8-11-23)37-30(39-31)36-25-6-4-5-24(20-25)34-27-13-14-33-28-19-22(32)9-12-26(27)28/h4-14,19-20H,3,15-18H2,1-2H3,(H,33,34)(H2,35,36,37,38,39)
InChIKeyXXFHVTFZUJALDI-UHFFFAOYSA-N
XLogP6.75
TPSA94.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.11
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-N-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine with MolForge

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Related Compounds

Nsc343227
CID 335083
4-N-(3-chlorophenyl)-6-N-methylpyrido[3,4-d]pyrimidine-4,6-diamine
CID 5328373
N-(4-methylphenyl)-4-quinolin-4-ylpyrimidin-2-amine
CID 44820374
N1-(7-chloroquinolin-4-yl)-N3-(6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl)propane-1,3-diamine
CID 70684938
4-N-(3-chlorophenyl)quinazoline-4,7-diamine
CID 5328193
4-N-(3-chlorophenyl)pyrido[4,3-d]pyrimidine-4,7-diamine
CID 5328070
Aminoquinazoline, 18
CID 24863671
N-(3-chlorophenyl)-4-[3-(piperazin-1-yl)phenyl]pyrimidin-2-amine
CID 44453784
Lys01
CID 70673567
4-(2-(4-(2-Aminoethyl)Piperazin-1-Yl)Pyridin-4-Yl)-N-(3-Chloro-4-Methylphenyl)Pyrimidin-2-Amine
CID 656967
N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-7-chloro-quinolin-4-amine
CID 11995820
N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-7-chloro-quinolin-4-amine
CID 46929448

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine (CID 51041944) is 2-N-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine is CCN1CCN(c2nc(Nc3ccc(C)cc3)nc(Nc3cccc(Nc4ccnc5cc(Cl)ccc45)c3)n2)CC1.
What is the InChIKey of 2-N-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is XXFHVTFZUJALDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN9/c1-3-40-15-17-41(18-16-40)31-38-29(35-23-10-7-21(2)8-11-23)37-30(39-31)36-25-6-4-5-24(20-25)34-27-13-14-33-28-19-22(32)9-12-26(27)28/h4-14,19-20H,3,15-18H2,1-2H3,(H,33,34)(H2,35,36,37,38,39).
What are the key properties of 2-N-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine?
2-N-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 566.11 g/mol, XLogP of 6.75, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 51041944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).