6-chloro-N-[4-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine

C28H33ClN8 — CID 162648054

IUPAC6-chloro-N-[4-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine
SMILESCN1CCN(Cc2cn(CCCCNc3cc(/C=C/c4ccncc4)nc4ccc(Cl)cc34)nn2)CC1
InChIInChI=1S/C28H33ClN8/c1-35-14-16-36(17-15-35)20-25-21-37(34-33-25)13-3-2-10-31-28-19-24(6-4-22-8-11-30-12-9-22)32-27-7-5-23(29)18-26(27)28/h4-9,11-12,18-19,21H,2-3,10,13-17,20H2,1H3,(H,31,32)/b6-4+
InChIKeyKOTVMCIAMYFBKY-GQCTYLIASA-N
MW517.08 g/mol
LogP4.68
Rot. Bonds10

About 6-chloro-N-[4-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine

6-chloro-N-[4-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine (PubChem CID 162648054) has the molecular formula C28H33ClN8 and a molecular weight of 517.08 g/mol. Its IUPAC name is 6-chloro-N-[4-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[4-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine
PubChem CID162648054
Molecular FormulaC28H33ClN8
Molecular Weight517.08 g/mol
Exact Mass516.25
IUPAC Name6-chloro-N-[4-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine
SMILESCN1CCN(Cc2cn(CCCCNc3cc(/C=C/c4ccncc4)nc4ccc(Cl)cc34)nn2)CC1
InChIInChI=1S/C28H33ClN8/c1-35-14-16-36(17-15-35)20-25-21-37(34-33-25)13-3-2-10-31-28-19-24(6-4-22-8-11-30-12-9-22)32-27-7-5-23(29)18-26(27)28/h4-9,11-12,18-19,21H,2-3,10,13-17,20H2,1H3,(H,31,32)/b6-4+
InChIKeyKOTVMCIAMYFBKY-GQCTYLIASA-N
XLogP4.68
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.08
LogP ≤ 54.68
H-Bond Donors ≤ 51
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 6-chloro-N-[4-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine?
The IUPAC name of 6-chloro-N-[4-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine (CID 162648054) is 6-chloro-N-[4-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine.
What is the SMILES notation for 6-chloro-N-[4-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine?
The canonical SMILES for 6-chloro-N-[4-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine is CN1CCN(Cc2cn(CCCCNc3cc(/C=C/c4ccncc4)nc4ccc(Cl)cc34)nn2)CC1.
What is the InChIKey of 6-chloro-N-[4-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine?
The InChIKey is KOTVMCIAMYFBKY-GQCTYLIASA-N. The full InChI is InChI=1S/C28H33ClN8/c1-35-14-16-36(17-15-35)20-25-21-37(34-33-25)13-3-2-10-31-28-19-24(6-4-22-8-11-30-12-9-22)32-27-7-5-23(29)18-26(27)28/h4-9,11-12,18-19,21H,2-3,10,13-17,20H2,1H3,(H,31,32)/b6-4+.
What are the key properties of 6-chloro-N-[4-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine?
6-chloro-N-[4-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine has a molecular weight of 517.08 g/mol, XLogP of 4.68, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine is sourced from PubChem (CID 162648054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).