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

C29H28ClN9 — CID 51041708

IUPAC2-N-[3-[(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(Nc3cccc(Nc4ccnc5cc(Cl)ccc45)c3)n2)CC1
InChIInChI=1S/C29H28ClN9/c1-38-14-16-39(17-15-38)29-36-27(33-21-6-3-2-4-7-21)35-28(37-29)34-23-9-5-8-22(19-23)32-25-12-13-31-26-18-20(30)10-11-24(25)26/h2-13,18-19H,14-17H2,1H3,(H,31,32)(H2,33,34,35,36,37)
InChIKeyOIHNGCCGQMOIEQ-UHFFFAOYSA-N
MW538.06 g/mol
LogP6.06
Rot. Bonds7

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

2-N-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-methylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine (PubChem CID 51041708) has the molecular formula C29H28ClN9 and a molecular weight of 538.06 g/mol. Its IUPAC name is 2-N-[3-[(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-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-methylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine
PubChem CID51041708
Molecular FormulaC29H28ClN9
Molecular Weight538.06 g/mol
Exact Mass537.22
IUPAC Name2-N-[3-[(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(Nc3cccc(Nc4ccnc5cc(Cl)ccc45)c3)n2)CC1
InChIInChI=1S/C29H28ClN9/c1-38-14-16-39(17-15-38)29-36-27(33-21-6-3-2-4-7-21)35-28(37-29)34-23-9-5-8-22(19-23)32-25-12-13-31-26-18-20(30)10-11-24(25)26/h2-13,18-19H,14-17H2,1H3,(H,31,32)(H2,33,34,35,36,37)
InChIKeyOIHNGCCGQMOIEQ-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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[3-[(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-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-methylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine (CID 51041708) is 2-N-[3-[(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-[3-[(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-[3-[(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(Nc3cccc(Nc4ccnc5cc(Cl)ccc45)c3)n2)CC1.
What is the InChIKey of 2-N-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-methylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine?
The InChIKey is OIHNGCCGQMOIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN9/c1-38-14-16-39(17-15-38)29-36-27(33-21-6-3-2-4-7-21)35-28(37-29)34-23-9-5-8-22(19-23)32-25-12-13-31-26-18-20(30)10-11-24(25)26/h2-13,18-19H,14-17H2,1H3,(H,31,32)(H2,33,34,35,36,37).
What are the key properties of 2-N-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-methylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine?
2-N-[3-[(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-[3-[(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 51041708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).