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

C31H32ClN9 — CID 51040846

IUPAC4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCCN1CCN(c2nc(Nc3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)nc(Nc3ccccc3C)n2)CC1
InChIInChI=1S/C31H32ClN9/c1-3-40-16-18-41(19-17-40)31-38-29(37-30(39-31)36-26-7-5-4-6-21(26)2)35-24-11-9-23(10-12-24)34-27-14-15-33-28-20-22(32)8-13-25(27)28/h4-15,20H,3,16-19H2,1-2H3,(H,33,34)(H2,35,36,37,38,39)
InChIKeyWVVIHQFAMBXNCK-UHFFFAOYSA-N
MW566.11 g/mol
LogP6.75
Rot. Bonds8

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

4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 51040846) has the molecular formula C31H32ClN9 and a molecular weight of 566.11 g/mol. Its IUPAC name is 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID51040846
Molecular FormulaC31H32ClN9
Molecular Weight566.11 g/mol
Exact Mass565.25
IUPAC Name4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCCN1CCN(c2nc(Nc3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)nc(Nc3ccccc3C)n2)CC1
InChIInChI=1S/C31H32ClN9/c1-3-40-16-18-41(19-17-40)31-38-29(37-30(39-31)36-26-7-5-4-6-21(26)2)35-24-11-9-23(10-12-24)34-27-14-15-33-28-20-22(32)8-13-25(27)28/h4-15,20H,3,16-19H2,1-2H3,(H,33,34)(H2,35,36,37,38,39)
InChIKeyWVVIHQFAMBXNCK-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 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-2-N-(2-methylphenyl)-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]-6-(4-ethylpiperazin-1-yl)-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine (CID 51040846) is 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine is CCN1CCN(c2nc(Nc3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)nc(Nc3ccccc3C)n2)CC1.
What is the InChIKey of 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is WVVIHQFAMBXNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN9/c1-3-40-16-18-41(19-17-40)31-38-29(37-30(39-31)36-26-7-5-4-6-21(26)2)35-24-11-9-23(10-12-24)34-27-14-15-33-28-20-22(32)8-13-25(27)28/h4-15,20H,3,16-19H2,1-2H3,(H,33,34)(H2,35,36,37,38,39).
What are the key properties of 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine?
4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-2-N-(2-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 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 51040846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).