6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine

C27H28ClFN6 — CID 118437818

IUPAC6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine
SMILESCN1CCN(CCCNc2ncnc3ccc(-c4cccnc4-c4cc(Cl)ccc4F)cc23)CC1
InChIInChI=1S/C27H28ClFN6/c1-34-12-14-35(15-13-34)11-3-10-31-27-23-16-19(5-8-25(23)32-18-33-27)21-4-2-9-30-26(21)22-17-20(28)6-7-24(22)29/h2,4-9,16-18H,3,10-15H2,1H3,(H,31,32,33)
InChIKeyBJEOSVQJJSXYAA-UHFFFAOYSA-N
MW491.01 g/mol
LogP5.20
Rot. Bonds7

About 6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine

6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine (PubChem CID 118437818) has the molecular formula C27H28ClFN6 and a molecular weight of 491.01 g/mol. Its IUPAC name is 6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine
PubChem CID118437818
Molecular FormulaC27H28ClFN6
Molecular Weight491.01 g/mol
Exact Mass490.20
IUPAC Name6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine
SMILESCN1CCN(CCCNc2ncnc3ccc(-c4cccnc4-c4cc(Cl)ccc4F)cc23)CC1
InChIInChI=1S/C27H28ClFN6/c1-34-12-14-35(15-13-34)11-3-10-31-27-23-16-19(5-8-25(23)32-18-33-27)21-4-2-9-30-26(21)22-17-20(28)6-7-24(22)29/h2,4-9,16-18H,3,10-15H2,1H3,(H,31,32,33)
InChIKeyBJEOSVQJJSXYAA-UHFFFAOYSA-N
XLogP5.20
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.01
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine?
The IUPAC name of 6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine (CID 118437818) is 6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine.
What is the SMILES notation for 6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine?
The canonical SMILES for 6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine is CN1CCN(CCCNc2ncnc3ccc(-c4cccnc4-c4cc(Cl)ccc4F)cc23)CC1.
What is the InChIKey of 6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine?
The InChIKey is BJEOSVQJJSXYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN6/c1-34-12-14-35(15-13-34)11-3-10-31-27-23-16-19(5-8-25(23)32-18-33-27)21-4-2-9-30-26(21)22-17-20(28)6-7-24(22)29/h2,4-9,16-18H,3,10-15H2,1H3,(H,31,32,33).
What are the key properties of 6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine?
6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine has a molecular weight of 491.01 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine is sourced from PubChem (CID 118437818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).