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

C30H30ClN9 — CID 51040627

IUPAC2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESCCN1CCN(c2nc(Nc3ccccc3)nc(Nc3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)n2)CC1
InChIInChI=1S/C30H30ClN9/c1-2-39-16-18-40(19-17-39)30-37-28(34-22-6-4-3-5-7-22)36-29(38-30)35-24-11-9-23(10-12-24)33-26-14-15-32-27-20-21(31)8-13-25(26)27/h3-15,20H,2,16-19H2,1H3,(H,32,33)(H2,34,35,36,37,38)
InChIKeyIHYSQDSSAOQARF-UHFFFAOYSA-N
MW552.09 g/mol
LogP6.45
Rot. Bonds8

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

2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine (PubChem CID 51040627) has the molecular formula C30H30ClN9 and a molecular weight of 552.09 g/mol. Its IUPAC name is 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine
PubChem CID51040627
Molecular FormulaC30H30ClN9
Molecular Weight552.09 g/mol
Exact Mass551.23
IUPAC Name2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESCCN1CCN(c2nc(Nc3ccccc3)nc(Nc3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)n2)CC1
InChIInChI=1S/C30H30ClN9/c1-2-39-16-18-40(19-17-39)30-37-28(34-22-6-4-3-5-7-22)36-29(38-30)35-24-11-9-23(10-12-24)33-26-14-15-32-27-20-21(31)8-13-25(26)27/h3-15,20H,2,16-19H2,1H3,(H,32,33)(H2,34,35,36,37,38)
InChIKeyIHYSQDSSAOQARF-UHFFFAOYSA-N
XLogP6.45
TPSA94.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.09
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine (CID 51040627) is 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine is CCN1CCN(c2nc(Nc3ccccc3)nc(Nc3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)n2)CC1.
What is the InChIKey of 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine?
The InChIKey is IHYSQDSSAOQARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN9/c1-2-39-16-18-40(19-17-39)30-37-28(34-22-6-4-3-5-7-22)36-29(38-30)35-24-11-9-23(10-12-24)33-26-14-15-32-27-20-21(31)8-13-25(26)27/h3-15,20H,2,16-19H2,1H3,(H,32,33)(H2,34,35,36,37,38).
What are the key properties of 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine?
2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine has a molecular weight of 552.09 g/mol, XLogP of 6.45, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 51040627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).