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

C30H30ClN9 — CID 51040845

IUPAC4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-2-N-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccccc1Nc1nc(Nc2ccc(Nc3ccnc4cc(Cl)ccc34)cc2)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C30H30ClN9/c1-20-5-3-4-6-25(20)35-29-36-28(37-30(38-29)40-17-15-39(2)16-18-40)34-23-10-8-22(9-11-23)33-26-13-14-32-27-19-21(31)7-12-24(26)27/h3-14,19H,15-18H2,1-2H3,(H,32,33)(H2,34,35,36,37,38)
InChIKeyKVFPIYNNMBTJBD-UHFFFAOYSA-N
MW552.09 g/mol
LogP6.36
Rot. Bonds7

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

4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-2-N-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 51040845) has the molecular formula C30H30ClN9 and a molecular weight of 552.09 g/mol. Its IUPAC name is 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-2-N-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-2-N-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine
PubChem CID51040845
Molecular FormulaC30H30ClN9
Molecular Weight552.09 g/mol
Exact Mass551.23
IUPAC Name4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-2-N-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccccc1Nc1nc(Nc2ccc(Nc3ccnc4cc(Cl)ccc34)cc2)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C30H30ClN9/c1-20-5-3-4-6-25(20)35-29-36-28(37-30(38-29)40-17-15-39(2)16-18-40)34-23-10-8-22(9-11-23)33-26-13-14-32-27-19-21(31)7-12-24(26)27/h3-14,19H,15-18H2,1-2H3,(H,32,33)(H2,34,35,36,37,38)
InChIKeyKVFPIYNNMBTJBD-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 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-2-N-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-2-N-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-2-N-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine (CID 51040845) is 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-2-N-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-2-N-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-2-N-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine is Cc1ccccc1Nc1nc(Nc2ccc(Nc3ccnc4cc(Cl)ccc34)cc2)nc(N2CCN(C)CC2)n1.
What is the InChIKey of 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-2-N-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is KVFPIYNNMBTJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN9/c1-20-5-3-4-6-25(20)35-29-36-28(37-30(38-29)40-17-15-39(2)16-18-40)34-23-10-8-22(9-11-23)33-26-13-14-32-27-19-21(31)7-12-24(26)27/h3-14,19H,15-18H2,1-2H3,(H,32,33)(H2,34,35,36,37,38).
What are the key properties of 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-2-N-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine?
4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-2-N-(2-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 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-2-N-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 51040845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).