2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine

C33H34ClN9O — CID 90666720

About 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine

2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 90666720) has the molecular formula C33H34ClN9O and a molecular weight of 608.15 g/mol. Its IUPAC name is 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine
• PubChem CID: 90666720
• Molecular Formula: C33H34ClN9O
• Molecular Weight: 608.15 g/mol
• Exact Mass: 607.26
• IUPAC Name: 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine
• SMILES: Clc1ccc2c(Nc3ccc(Nc4nc(NCCN5CCOCC5)nc(N5CCc6ccccc6C5)n4)cc3)ccnc2c1
• InChI: InChI=1S/C33H34ClN9O/c34-25-5-10-28-29(11-13-35-30(28)21-25)37-26-6-8-27(9-7-26)38-32-39-31(36-14-16-42-17-19-44-20-18-42)40-33(41-32)43-15-12-23-3-1-2-4-24(23)22-43/h1-11,13,21H,12,14-20,22H2,(H,35,37)(H2,36,38,39,40,41)
• InChIKey: JYCGHPXNYDJKGF-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 103.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.15
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine?

The IUPAC name of 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine (CID 90666720) is 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine is Clc1ccc2c(Nc3ccc(Nc4nc(NCCN5CCOCC5)nc(N5CCc6ccccc6C5)n4)cc3)ccnc2c1.

What is the InChIKey of 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine?

The InChIKey is JYCGHPXNYDJKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClN9O/c34-25-5-10-28-29(11-13-35-30(28)21-25)37-26-6-8-27(9-7-26)38-32-39-31(36-14-16-42-17-19-44-20-18-42)40-33(41-32)43-15-12-23-3-1-2-4-24(23)22-43/h1-11,13,21H,12,14-20,22H2,(H,35,37)(H2,36,38,39,40,41).

What are the key properties of 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine?

2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 608.15 g/mol, XLogP of 5.87, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 90666720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).