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

C32H27ClN8 — CID 51041054

IUPAC6-N-benzyl-4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCc1ccccc1Nc1nc(NCc2ccccc2)nc(Nc2ccc(Nc3ccnc4cc(Cl)ccc34)cc2)n1
InChIInChI=1S/C32H27ClN8/c1-21-7-5-6-10-27(21)38-32-40-30(35-20-22-8-3-2-4-9-22)39-31(41-32)37-25-14-12-24(13-15-25)36-28-17-18-34-29-19-23(33)11-16-26(28)29/h2-19H,20H2,1H3,(H,34,36)(H3,35,37,38,39,40,41)
InChIKeyFETDJDVHBBEIKO-UHFFFAOYSA-N
MW559.08 g/mol
LogP8.22
Rot. Bonds9

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

6-N-benzyl-4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 51041054) has the molecular formula C32H27ClN8 and a molecular weight of 559.08 g/mol. Its IUPAC name is 6-N-benzyl-4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name6-N-benzyl-4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID51041054
Molecular FormulaC32H27ClN8
Molecular Weight559.08 g/mol
Exact Mass558.20
IUPAC Name6-N-benzyl-4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCc1ccccc1Nc1nc(NCc2ccccc2)nc(Nc2ccc(Nc3ccnc4cc(Cl)ccc34)cc2)n1
InChIInChI=1S/C32H27ClN8/c1-21-7-5-6-10-27(21)38-32-40-30(35-20-22-8-3-2-4-9-22)39-31(41-32)37-25-14-12-24(13-15-25)36-28-17-18-34-29-19-23(33)11-16-26(28)29/h2-19H,20H2,1H3,(H,34,36)(H3,35,37,38,39,40,41)
InChIKeyFETDJDVHBBEIKO-UHFFFAOYSA-N
XLogP8.22
TPSA99.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.08
LogP ≤ 58.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-N-benzyl-4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 6-N-benzyl-4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4,6-triamine (CID 51041054) is 6-N-benzyl-4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 6-N-benzyl-4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 6-N-benzyl-4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4,6-triamine is Cc1ccccc1Nc1nc(NCc2ccccc2)nc(Nc2ccc(Nc3ccnc4cc(Cl)ccc34)cc2)n1.
What is the InChIKey of 6-N-benzyl-4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is FETDJDVHBBEIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClN8/c1-21-7-5-6-10-27(21)38-32-40-30(35-20-22-8-3-2-4-9-22)39-31(41-32)37-25-14-12-24(13-15-25)36-28-17-18-34-29-19-23(33)11-16-26(28)29/h2-19H,20H2,1H3,(H,34,36)(H3,35,37,38,39,40,41).
What are the key properties of 6-N-benzyl-4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4,6-triamine?
6-N-benzyl-4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 559.08 g/mol, XLogP of 8.22, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-benzyl-4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 51041054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).