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

C29H28ClN9 — CID 51040419

IUPAC2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-methylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESCN1CCN(c2nc(Nc3ccccc3)nc(Nc3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)n2)CC1
InChIInChI=1S/C29H28ClN9/c1-38-15-17-39(18-16-38)29-36-27(33-21-5-3-2-4-6-21)35-28(37-29)34-23-10-8-22(9-11-23)32-25-13-14-31-26-19-20(30)7-12-24(25)26/h2-14,19H,15-18H2,1H3,(H,31,32)(H2,33,34,35,36,37)
InChIKeyQOZYCPXEWOKZTB-UHFFFAOYSA-N
MW538.06 g/mol
LogP6.06
Rot. Bonds7

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

2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-methylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine (PubChem CID 51040419) has the molecular formula C29H28ClN9 and a molecular weight of 538.06 g/mol. Its IUPAC name is 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-methylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-methylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine
PubChem CID51040419
Molecular FormulaC29H28ClN9
Molecular Weight538.06 g/mol
Exact Mass537.22
IUPAC Name2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-methylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESCN1CCN(c2nc(Nc3ccccc3)nc(Nc3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)n2)CC1
InChIInChI=1S/C29H28ClN9/c1-38-15-17-39(18-16-38)29-36-27(33-21-5-3-2-4-6-21)35-28(37-29)34-23-10-8-22(9-11-23)32-25-13-14-31-26-19-20(30)7-12-24(25)26/h2-14,19H,15-18H2,1H3,(H,31,32)(H2,33,34,35,36,37)
InChIKeyQOZYCPXEWOKZTB-UHFFFAOYSA-N
XLogP6.06
TPSA94.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.06
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

Nsc343227
CID 335083
6-Chloro-4-phenyl-2-(piperazin-1-yl)quinazoline
CID 658787
Dm-1157
CID 25208163
4-N-(3-chlorophenyl)-6-N-methylpyrido[3,4-d]pyrimidine-4,6-diamine
CID 5328373
2-(6-methylpyridin-2-yl)-N-(pyridin-4-yl)quinazolin-4-amine
CID 10267580
4-(3-Chloroanilino)quinazoline
CID 128872
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
Ezurpimtrostat
CID 121305180
4-N-(3-chlorophenyl)pyrido[4,3-d]pyrimidine-4,7-diamine
CID 5328070
N4-(3-chlorophenyl)quinazoline-4,6-diamine
CID 11807783
Aminoquinazoline, 18
CID 24863671

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-methylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-methylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine (CID 51040419) is 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-methylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-methylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-methylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine is CN1CCN(c2nc(Nc3ccccc3)nc(Nc3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)n2)CC1.
What is the InChIKey of 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-methylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine?
The InChIKey is QOZYCPXEWOKZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN9/c1-38-15-17-39(18-16-38)29-36-27(33-21-5-3-2-4-6-21)35-28(37-29)34-23-10-8-22(9-11-23)32-25-13-14-31-26-19-20(30)7-12-24(25)26/h2-14,19H,15-18H2,1H3,(H,31,32)(H2,33,34,35,36,37).
What are the key properties of 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-methylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine?
2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-methylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine has a molecular weight of 538.06 g/mol, XLogP of 6.06, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-methylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 51040419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).