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

C30H30ClN9 — CID 51041943

IUPAC2-N-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-4-N-(4-methylphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(Nc2nc(Nc3cccc(Nc4ccnc5cc(Cl)ccc45)c3)nc(N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C30H30ClN9/c1-20-6-9-22(10-7-20)34-28-36-29(38-30(37-28)40-16-14-39(2)15-17-40)35-24-5-3-4-23(19-24)33-26-12-13-32-27-18-21(31)8-11-25(26)27/h3-13,18-19H,14-17H2,1-2H3,(H,32,33)(H2,34,35,36,37,38)
InChIKeyAMVTYBHNRLMHDE-UHFFFAOYSA-N
MW552.09 g/mol
LogP6.36
Rot. Bonds7

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

2-N-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-4-N-(4-methylphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 51041943) has the molecular formula C30H30ClN9 and a molecular weight of 552.09 g/mol. Its IUPAC name is 2-N-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-4-N-(4-methylphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-4-N-(4-methylphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine
PubChem CID51041943
Molecular FormulaC30H30ClN9
Molecular Weight552.09 g/mol
Exact Mass551.23
IUPAC Name2-N-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-4-N-(4-methylphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(Nc2nc(Nc3cccc(Nc4ccnc5cc(Cl)ccc45)c3)nc(N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C30H30ClN9/c1-20-6-9-22(10-7-20)34-28-36-29(38-30(37-28)40-16-14-39(2)15-17-40)35-24-5-3-4-23(19-24)33-26-12-13-32-27-18-21(31)8-11-25(26)27/h3-13,18-19H,14-17H2,1-2H3,(H,32,33)(H2,34,35,36,37,38)
InChIKeyAMVTYBHNRLMHDE-UHFFFAOYSA-N
XLogP6.36
TPSA94.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.09
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

Nsc343227
CID 335083
Dm-1157
CID 25208163
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
Aminoisoquinoline, 12b
CID 44473101
Lys01
CID 70673567
4-(2-(4-(2-Aminoethyl)Piperazin-1-Yl)Pyridin-4-Yl)-N-(3-Chloro-4-Methylphenyl)Pyrimidin-2-Amine
CID 656967

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-4-N-(4-methylphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-4-N-(4-methylphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine (CID 51041943) is 2-N-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-4-N-(4-methylphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-4-N-(4-methylphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-4-N-(4-methylphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine is Cc1ccc(Nc2nc(Nc3cccc(Nc4ccnc5cc(Cl)ccc45)c3)nc(N3CCN(C)CC3)n2)cc1.
What is the InChIKey of 2-N-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-4-N-(4-methylphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is AMVTYBHNRLMHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN9/c1-20-6-9-22(10-7-20)34-28-36-29(38-30(37-28)40-16-14-39(2)15-17-40)35-24-5-3-4-23(19-24)33-26-12-13-32-27-18-21(31)8-11-25(26)27/h3-13,18-19H,14-17H2,1-2H3,(H,32,33)(H2,34,35,36,37,38).
What are the key properties of 2-N-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-4-N-(4-methylphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine?
2-N-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-4-N-(4-methylphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 552.09 g/mol, XLogP of 6.36, 7 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]-4-N-(4-methylphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 51041943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).