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

C25H30ClN5 — CID 162672100

IUPAC6-chloro-N-[4-(4-methylpiperazin-1-yl)butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine
SMILESCN1CCN(CCCCNc2cc(/C=C/c3ccncc3)nc3ccc(Cl)cc23)CC1
InChIInChI=1S/C25H30ClN5/c1-30-14-16-31(17-15-30)13-3-2-10-28-25-19-22(6-4-20-8-11-27-12-9-20)29-24-7-5-21(26)18-23(24)25/h4-9,11-12,18-19H,2-3,10,13-17H2,1H3,(H,28,29)/b6-4+
InChIKeyUTYMQWWTDDNADV-GQCTYLIASA-N
MW436.00 g/mol
LogP4.89
Rot. Bonds8

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

6-chloro-N-[4-(4-methylpiperazin-1-yl)butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine (PubChem CID 162672100) has the molecular formula C25H30ClN5 and a molecular weight of 436.00 g/mol. Its IUPAC name is 6-chloro-N-[4-(4-methylpiperazin-1-yl)butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[4-(4-methylpiperazin-1-yl)butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine
PubChem CID162672100
Molecular FormulaC25H30ClN5
Molecular Weight436.00 g/mol
Exact Mass435.22
IUPAC Name6-chloro-N-[4-(4-methylpiperazin-1-yl)butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine
SMILESCN1CCN(CCCCNc2cc(/C=C/c3ccncc3)nc3ccc(Cl)cc23)CC1
InChIInChI=1S/C25H30ClN5/c1-30-14-16-31(17-15-30)13-3-2-10-28-25-19-22(6-4-20-8-11-27-12-9-20)29-24-7-5-21(26)18-23(24)25/h4-9,11-12,18-19H,2-3,10,13-17H2,1H3,(H,28,29)/b6-4+
InChIKeyUTYMQWWTDDNADV-GQCTYLIASA-N
XLogP4.89
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.00
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methylpiperazin-1-yl)butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine?
The IUPAC name of 6-chloro-N-[4-(4-methylpiperazin-1-yl)butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine (CID 162672100) is 6-chloro-N-[4-(4-methylpiperazin-1-yl)butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine.
What is the SMILES notation for 6-chloro-N-[4-(4-methylpiperazin-1-yl)butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine?
The canonical SMILES for 6-chloro-N-[4-(4-methylpiperazin-1-yl)butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine is CN1CCN(CCCCNc2cc(/C=C/c3ccncc3)nc3ccc(Cl)cc23)CC1.
What is the InChIKey of 6-chloro-N-[4-(4-methylpiperazin-1-yl)butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine?
The InChIKey is UTYMQWWTDDNADV-GQCTYLIASA-N. The full InChI is InChI=1S/C25H30ClN5/c1-30-14-16-31(17-15-30)13-3-2-10-28-25-19-22(6-4-20-8-11-27-12-9-20)29-24-7-5-21(26)18-23(24)25/h4-9,11-12,18-19H,2-3,10,13-17H2,1H3,(H,28,29)/b6-4+.
What are the key properties of 6-chloro-N-[4-(4-methylpiperazin-1-yl)butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine?
6-chloro-N-[4-(4-methylpiperazin-1-yl)butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine has a molecular weight of 436.00 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-(4-methylpiperazin-1-yl)butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine is sourced from PubChem (CID 162672100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).