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

C31H34ClN9 — CID 51041051

IUPAC4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCN(CC)CCNc1nc(Nc2ccc(Nc3ccnc4cc(Cl)ccc34)cc2)nc(Nc2ccccc2C)n1
InChIInChI=1S/C31H34ClN9/c1-4-41(5-2)19-18-34-29-38-30(40-31(39-29)37-26-9-7-6-8-21(26)3)36-24-13-11-23(12-14-24)35-27-16-17-33-28-20-22(32)10-15-25(27)28/h6-17,20H,4-5,18-19H2,1-3H3,(H,33,35)(H3,34,36,37,38,39,40)
InChIKeyBSECIBIMQZVVJQ-UHFFFAOYSA-N
MW568.13 g/mol
LogP7.37
Rot. Bonds12

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

4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 51041051) has the molecular formula C31H34ClN9 and a molecular weight of 568.13 g/mol. Its IUPAC name is 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID51041051
Molecular FormulaC31H34ClN9
Molecular Weight568.13 g/mol
Exact Mass567.26
IUPAC Name4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCN(CC)CCNc1nc(Nc2ccc(Nc3ccnc4cc(Cl)ccc34)cc2)nc(Nc2ccccc2C)n1
InChIInChI=1S/C31H34ClN9/c1-4-41(5-2)19-18-34-29-38-30(40-31(39-29)37-26-9-7-6-8-21(26)3)36-24-13-11-23(12-14-24)35-27-16-17-33-28-20-22(32)10-15-25(27)28/h6-17,20H,4-5,18-19H2,1-3H3,(H,33,35)(H3,34,36,37,38,39,40)
InChIKeyBSECIBIMQZVVJQ-UHFFFAOYSA-N
XLogP7.37
TPSA102.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.13
LogP ≤ 57.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Related Compounds

7-chloro-N-[3-(diethylaminomethyl)-4-methylphenyl]quinolin-4-amine
CID 24774700
N-(7-chloroquinolin-4-yl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 62639989
2-(diethylamino)ethyl 4-[(7-chloroquinolin-4-yl)amino]benzoate
CID 54005492
2-N-(4-chlorophenyl)-4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4,6-triamine
CID 90666705
7-chloro-N-(4-methoxyphenyl)quinolin-4-amine;ethane
CID 153341767
2-N-(4-chlorophenyl)-4-N-[2-(diethylamino)ethyl]quinazoline-2,4-diamine
CID 12703241
(2S)-2-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpropane-1,2-diamine
CID 11666461
2-N-(4-chlorophenyl)-4-N-[2-(diethylamino)ethyl]pyrimidine-2,4-diamine
CID 91441465
4-N-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methyl]-2-N,2-N-diethylpyrimidine-2,4-diamine
CID 71737092
1-[2-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-ethylamino]ethyl]-3-phenylurea
CID 44613083
1-[2-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-ethylamino]ethyl]-3-phenylthiourea
CID 44613084
4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-2-N-(4-fluorophenyl)-6-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4,6-triamine
CID 90666697

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4,6-triamine (CID 51041051) is 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4,6-triamine is CCN(CC)CCNc1nc(Nc2ccc(Nc3ccnc4cc(Cl)ccc34)cc2)nc(Nc2ccccc2C)n1.
What is the InChIKey of 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is BSECIBIMQZVVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN9/c1-4-41(5-2)19-18-34-29-38-30(40-31(39-29)37-26-9-7-6-8-21(26)3)36-24-13-11-23(12-14-24)35-27-16-17-33-28-20-22(32)10-15-25(27)28/h6-17,20H,4-5,18-19H2,1-3H3,(H,33,35)(H3,34,36,37,38,39,40).
What are the key properties of 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4,6-triamine?
4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 568.13 g/mol, XLogP of 7.37, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 51041051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).