4-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-N-cyclohexyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine

C26H35ClN8 — CID 46227634

IUPAC4-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-N-cyclohexyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
SMILESClc1ccc2c(NCCCNc3nc(NC4CCCCC4)nc(N4CCCCC4)n3)ccnc2c1
InChIInChI=1S/C26H35ClN8/c27-19-10-11-21-22(12-15-29-23(21)18-19)28-13-7-14-30-24-32-25(31-20-8-3-1-4-9-20)34-26(33-24)35-16-5-2-6-17-35/h10-12,15,18,20H,1-9,13-14,16-17H2,(H,28,29)(H2,30,31,32,33,34)
InChIKeyFSLZCBOHTZWSIV-UHFFFAOYSA-N
MW495.08 g/mol
LogP5.72
Rot. Bonds9

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

4-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-N-cyclohexyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine (PubChem CID 46227634) has the molecular formula C26H35ClN8 and a molecular weight of 495.08 g/mol. Its IUPAC name is 4-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-N-cyclohexyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-N-cyclohexyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
PubChem CID46227634
Molecular FormulaC26H35ClN8
Molecular Weight495.08 g/mol
Exact Mass494.27
IUPAC Name4-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-N-cyclohexyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
SMILESClc1ccc2c(NCCCNc3nc(NC4CCCCC4)nc(N4CCCCC4)n3)ccnc2c1
InChIInChI=1S/C26H35ClN8/c27-19-10-11-21-22(12-15-29-23(21)18-19)28-13-7-14-30-24-32-25(31-20-8-3-1-4-9-20)34-26(33-24)35-16-5-2-6-17-35/h10-12,15,18,20H,1-9,13-14,16-17H2,(H,28,29)(H2,30,31,32,33,34)
InChIKeyFSLZCBOHTZWSIV-UHFFFAOYSA-N
XLogP5.72
TPSA90.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.08
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-N-cyclohexyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-N-cyclohexyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine (CID 46227634) is 4-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-N-cyclohexyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-N-cyclohexyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-N-cyclohexyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine is Clc1ccc2c(NCCCNc3nc(NC4CCCCC4)nc(N4CCCCC4)n3)ccnc2c1.
What is the InChIKey of 4-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-N-cyclohexyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?
The InChIKey is FSLZCBOHTZWSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN8/c27-19-10-11-21-22(12-15-29-23(21)18-19)28-13-7-14-30-24-32-25(31-20-8-3-1-4-9-20)34-26(33-24)35-16-5-2-6-17-35/h10-12,15,18,20H,1-9,13-14,16-17H2,(H,28,29)(H2,30,31,32,33,34).
What are the key properties of 4-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-N-cyclohexyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?
4-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-N-cyclohexyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 495.08 g/mol, XLogP of 5.72, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-N-cyclohexyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 46227634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).