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

C31H31Cl2N9O — CID 90666705

IUPAC2-N-(4-chlorophenyl)-4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4,6-triamine
SMILESClc1ccc(Nc2nc(NCCCN3CCOCC3)nc(Nc3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)n2)cc1
InChIInChI=1S/C31H31Cl2N9O/c32-21-2-5-24(6-3-21)37-30-39-29(35-13-1-15-42-16-18-43-19-17-42)40-31(41-30)38-25-9-7-23(8-10-25)36-27-12-14-34-28-20-22(33)4-11-26(27)28/h2-12,14,20H,1,13,15-19H2,(H,34,36)(H3,35,37,38,39,40,41)
InChIKeyDRYJKYXRZCBBHQ-UHFFFAOYSA-N
MW616.56 g/mol
LogP7.09
Rot. Bonds11

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

2-N-(4-chlorophenyl)-4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 90666705) has the molecular formula C31H31Cl2N9O and a molecular weight of 616.56 g/mol. Its IUPAC name is 2-N-(4-chlorophenyl)-4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-(4-chlorophenyl)-4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID90666705
Molecular FormulaC31H31Cl2N9O
Molecular Weight616.56 g/mol
Exact Mass615.20
IUPAC Name2-N-(4-chlorophenyl)-4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4,6-triamine
SMILESClc1ccc(Nc2nc(NCCCN3CCOCC3)nc(Nc3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)n2)cc1
InChIInChI=1S/C31H31Cl2N9O/c32-21-2-5-24(6-3-21)37-30-39-29(35-13-1-15-42-16-18-43-19-17-42)40-31(41-30)38-25-9-7-23(8-10-25)36-27-12-14-34-28-20-22(33)4-11-26(27)28/h2-12,14,20H,1,13,15-19H2,(H,34,36)(H3,35,37,38,39,40,41)
InChIKeyDRYJKYXRZCBBHQ-UHFFFAOYSA-N
XLogP7.09
TPSA112.15 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.56
LogP ≤ 57.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-N-(4-chlorophenyl)-4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4,6-triamine with MolForge

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Related Compounds

4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-2-N-(4-fluorophenyl)-6-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4,6-triamine
CID 90666697
2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(3,4-dihydro-2H-quinolin-1-yl)-4-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4-diamine
CID 90666717
4-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-morpholin-4-yl-2-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4-diamine
CID 46227112
2-N,4-N-bis(4-chlorophenyl)-6-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4,6-triamine
CID 1095343
4-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-2-N-(4-ethylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 71598239
6-chloro-N-(3-morpholin-4-ylpropyl)quinolin-4-amine
CID 110433256
N-[3-(azepan-1-yl)propyl]-7-chloroquinolin-4-amine
CID 132819923
7-chloro-N-(3-piperidin-1-ylpropyl)quinolin-4-amine
CID 10913722
7-chloro-N-[3-[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]propyl]quinolin-4-amine
CID 146733627
6-chloro-N-(5-morpholin-4-ylpentyl)quinolin-4-amine
CID 134696041
7-chloro-N-[3-(4-phenylpiperazin-1-yl)propyl]quinolin-4-amine
CID 46241896
7-chloro-N-(8-piperidin-1-yloctyl)quinolin-4-amine
CID 11824896

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-chlorophenyl)-4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-(4-chlorophenyl)-4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4,6-triamine (CID 90666705) is 2-N-(4-chlorophenyl)-4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-(4-chlorophenyl)-4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-(4-chlorophenyl)-4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4,6-triamine is Clc1ccc(Nc2nc(NCCCN3CCOCC3)nc(Nc3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)n2)cc1.
What is the InChIKey of 2-N-(4-chlorophenyl)-4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is DRYJKYXRZCBBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2N9O/c32-21-2-5-24(6-3-21)37-30-39-29(35-13-1-15-42-16-18-43-19-17-42)40-31(41-30)38-25-9-7-23(8-10-25)36-27-12-14-34-28-20-22(33)4-11-26(27)28/h2-12,14,20H,1,13,15-19H2,(H,34,36)(H3,35,37,38,39,40,41).
What are the key properties of 2-N-(4-chlorophenyl)-4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4,6-triamine?
2-N-(4-chlorophenyl)-4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 616.56 g/mol, XLogP of 7.09, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-chlorophenyl)-4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 90666705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).