1-N-(7-chloroquinolin-4-yl)-4-N-[4-(4-ethylpiperazin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]benzene-1,4-diamine

C29H34ClN9 — CID 51040203

IUPAC1-N-(7-chloroquinolin-4-yl)-4-N-[4-(4-ethylpiperazin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]benzene-1,4-diamine
SMILESCCN1CCN(c2nc(Nc3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)nc(N3CCCCC3)n2)CC1
InChIInChI=1S/C29H34ClN9/c1-2-37-16-18-39(19-17-37)29-35-27(34-28(36-29)38-14-4-3-5-15-38)33-23-9-7-22(8-10-23)32-25-12-13-31-26-20-21(30)6-11-24(25)26/h6-13,20H,2-5,14-19H2,1H3,(H,31,32)(H,33,34,35,36)
InChIKeyVGYVNPSRBQKVQY-UHFFFAOYSA-N
MW544.11 g/mol
LogP5.69
Rot. Bonds7

About 1-N-(7-chloroquinolin-4-yl)-4-N-[4-(4-ethylpiperazin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]benzene-1,4-diamine

1-N-(7-chloroquinolin-4-yl)-4-N-[4-(4-ethylpiperazin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]benzene-1,4-diamine (PubChem CID 51040203) has the molecular formula C29H34ClN9 and a molecular weight of 544.11 g/mol. Its IUPAC name is 1-N-(7-chloroquinolin-4-yl)-4-N-[4-(4-ethylpiperazin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(7-chloroquinolin-4-yl)-4-N-[4-(4-ethylpiperazin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]benzene-1,4-diamine
PubChem CID51040203
Molecular FormulaC29H34ClN9
Molecular Weight544.11 g/mol
Exact Mass543.26
IUPAC Name1-N-(7-chloroquinolin-4-yl)-4-N-[4-(4-ethylpiperazin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]benzene-1,4-diamine
SMILESCCN1CCN(c2nc(Nc3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)nc(N3CCCCC3)n2)CC1
InChIInChI=1S/C29H34ClN9/c1-2-37-16-18-39(19-17-37)29-35-27(34-28(36-29)38-14-4-3-5-15-38)33-23-9-7-22(8-10-23)32-25-12-13-31-26-20-21(30)6-11-24(25)26/h6-13,20H,2-5,14-19H2,1H3,(H,31,32)(H,33,34,35,36)
InChIKeyVGYVNPSRBQKVQY-UHFFFAOYSA-N
XLogP5.69
TPSA85.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.11
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-N-(7-chloroquinolin-4-yl)-4-N-[4-(4-ethylpiperazin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]benzene-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-(7-chloroquinolin-4-yl)-4-N-[4-(4-ethylpiperazin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]benzene-1,4-diamine?
The IUPAC name of 1-N-(7-chloroquinolin-4-yl)-4-N-[4-(4-ethylpiperazin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]benzene-1,4-diamine (CID 51040203) is 1-N-(7-chloroquinolin-4-yl)-4-N-[4-(4-ethylpiperazin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]benzene-1,4-diamine.
What is the SMILES notation for 1-N-(7-chloroquinolin-4-yl)-4-N-[4-(4-ethylpiperazin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]benzene-1,4-diamine?
The canonical SMILES for 1-N-(7-chloroquinolin-4-yl)-4-N-[4-(4-ethylpiperazin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]benzene-1,4-diamine is CCN1CCN(c2nc(Nc3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)nc(N3CCCCC3)n2)CC1.
What is the InChIKey of 1-N-(7-chloroquinolin-4-yl)-4-N-[4-(4-ethylpiperazin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]benzene-1,4-diamine?
The InChIKey is VGYVNPSRBQKVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN9/c1-2-37-16-18-39(19-17-37)29-35-27(34-28(36-29)38-14-4-3-5-15-38)33-23-9-7-22(8-10-23)32-25-12-13-31-26-20-21(30)6-11-24(25)26/h6-13,20H,2-5,14-19H2,1H3,(H,31,32)(H,33,34,35,36).
What are the key properties of 1-N-(7-chloroquinolin-4-yl)-4-N-[4-(4-ethylpiperazin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]benzene-1,4-diamine?
1-N-(7-chloroquinolin-4-yl)-4-N-[4-(4-ethylpiperazin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]benzene-1,4-diamine has a molecular weight of 544.11 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(7-chloroquinolin-4-yl)-4-N-[4-(4-ethylpiperazin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]benzene-1,4-diamine is sourced from PubChem (CID 51040203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).