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

C28H32ClN9 — CID 51040202

IUPAC1-N-(7-chloroquinolin-4-yl)-4-N-[4-(4-methylpiperazin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]benzene-1,4-diamine
SMILESCN1CCN(c2nc(Nc3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)nc(N3CCCCC3)n2)CC1
InChIInChI=1S/C28H32ClN9/c1-36-15-17-38(18-16-36)28-34-26(33-27(35-28)37-13-3-2-4-14-37)32-22-8-6-21(7-9-22)31-24-11-12-30-25-19-20(29)5-10-23(24)25/h5-12,19H,2-4,13-18H2,1H3,(H,30,31)(H,32,33,34,35)
InChIKeyGAXVQZHUACKDFT-UHFFFAOYSA-N
MW530.08 g/mol
LogP5.30
Rot. Bonds6

About 1-N-(7-chloroquinolin-4-yl)-4-N-[4-(4-methylpiperazin-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-methylpiperazin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]benzene-1,4-diamine (PubChem CID 51040202) has the molecular formula C28H32ClN9 and a molecular weight of 530.08 g/mol. Its IUPAC name is 1-N-(7-chloroquinolin-4-yl)-4-N-[4-(4-methylpiperazin-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-methylpiperazin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]benzene-1,4-diamine
PubChem CID51040202
Molecular FormulaC28H32ClN9
Molecular Weight530.08 g/mol
Exact Mass529.25
IUPAC Name1-N-(7-chloroquinolin-4-yl)-4-N-[4-(4-methylpiperazin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]benzene-1,4-diamine
SMILESCN1CCN(c2nc(Nc3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)nc(N3CCCCC3)n2)CC1
InChIInChI=1S/C28H32ClN9/c1-36-15-17-38(18-16-36)28-34-26(33-27(35-28)37-13-3-2-4-14-37)32-22-8-6-21(7-9-22)31-24-11-12-30-25-19-20(29)5-10-23(24)25/h5-12,19H,2-4,13-18H2,1H3,(H,30,31)(H,32,33,34,35)
InChIKeyGAXVQZHUACKDFT-UHFFFAOYSA-N
XLogP5.30
TPSA85.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.08
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-N-(7-chloroquinolin-4-yl)-4-N-[4-(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]benzene-1,4-diamine (CID 51040202) is 1-N-(7-chloroquinolin-4-yl)-4-N-[4-(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]benzene-1,4-diamine is CN1CCN(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-methylpiperazin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]benzene-1,4-diamine?
The InChIKey is GAXVQZHUACKDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN9/c1-36-15-17-38(18-16-36)28-34-26(33-27(35-28)37-13-3-2-4-14-37)32-22-8-6-21(7-9-22)31-24-11-12-30-25-19-20(29)5-10-23(24)25/h5-12,19H,2-4,13-18H2,1H3,(H,30,31)(H,32,33,34,35).
What are the key properties of 1-N-(7-chloroquinolin-4-yl)-4-N-[4-(4-methylpiperazin-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-methylpiperazin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]benzene-1,4-diamine has a molecular weight of 530.08 g/mol, XLogP of 5.30, 6 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-methylpiperazin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]benzene-1,4-diamine is sourced from PubChem (CID 51040202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).