Skip to content

4-N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-N-[3-(1-methylcyclopentyl)-2-pyridinyl]quinazoline-4,6-diamine

C27H27ClFN5O — CID 159034317

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-N-[3-(1-methylcyclopentyl)-2-pyridinyl]quinazoline-4,6-diamine
SMILESCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1Nc1ncccc1C1(C)CCCC1
InChIInChI=1S/C27H27ClFN5O/c1-3-35-24-15-22-18(25(32-16-31-22)33-17-8-9-21(29)20(28)13-17)14-23(24)34-26-19(7-6-12-30-26)27(2)10-4-5-11-27/h6-9,12-16H,3-5,10-11H2,1-2H3,(H,30,34)(H,31,32,33)
InChIKeyANEUDXJYYCYZIY-UHFFFAOYSA-N
MW492.00 g/mol
LogP7.53
Rot. Bonds7

About 4-N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-N-[3-(1-methylcyclopentyl)-2-pyridinyl]quinazoline-4,6-diamine

4-N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-N-[3-(1-methylcyclopentyl)-2-pyridinyl]quinazoline-4,6-diamine (PubChem CID 159034317) has the molecular formula C27H27ClFN5O and a molecular weight of 492.00 g/mol. Its IUPAC name is 4-N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-N-[3-(1-methylcyclopentyl)-2-pyridinyl]quinazoline-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-N-[3-(1-methylcyclopentyl)-2-pyridinyl]quinazoline-4,6-diamine
PubChem CID159034317
Molecular FormulaC27H27ClFN5O
Molecular Weight492.00 g/mol
Exact Mass491.19
IUPAC Name4-N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-N-[3-(1-methylcyclopentyl)-2-pyridinyl]quinazoline-4,6-diamine
SMILESCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1Nc1ncccc1C1(C)CCCC1
InChIInChI=1S/C27H27ClFN5O/c1-3-35-24-15-22-18(25(32-16-31-22)33-17-8-9-21(29)20(28)13-17)14-23(24)34-26-19(7-6-12-30-26)27(2)10-4-5-11-27/h6-9,12-16H,3-5,10-11H2,1-2H3,(H,30,34)(H,31,32,33)
InChIKeyANEUDXJYYCYZIY-UHFFFAOYSA-N
XLogP7.53
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.00
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-N-[3-(1-methylcyclopentyl)-2-pyridinyl]quinazoline-4,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-N-[3-(1-methylcyclopentyl)-2-pyridinyl]quinazoline-4,6-diamine?
The IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-N-[3-(1-methylcyclopentyl)-2-pyridinyl]quinazoline-4,6-diamine (CID 159034317) is 4-N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-N-[3-(1-methylcyclopentyl)-2-pyridinyl]quinazoline-4,6-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-N-[3-(1-methylcyclopentyl)-2-pyridinyl]quinazoline-4,6-diamine?
The canonical SMILES for 4-N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-N-[3-(1-methylcyclopentyl)-2-pyridinyl]quinazoline-4,6-diamine is CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1Nc1ncccc1C1(C)CCCC1.
What is the InChIKey of 4-N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-N-[3-(1-methylcyclopentyl)-2-pyridinyl]quinazoline-4,6-diamine?
The InChIKey is ANEUDXJYYCYZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN5O/c1-3-35-24-15-22-18(25(32-16-31-22)33-17-8-9-21(29)20(28)13-17)14-23(24)34-26-19(7-6-12-30-26)27(2)10-4-5-11-27/h6-9,12-16H,3-5,10-11H2,1-2H3,(H,30,34)(H,31,32,33).
What are the key properties of 4-N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-N-[3-(1-methylcyclopentyl)-2-pyridinyl]quinazoline-4,6-diamine?
4-N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-N-[3-(1-methylcyclopentyl)-2-pyridinyl]quinazoline-4,6-diamine has a molecular weight of 492.00 g/mol, XLogP of 7.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-N-[3-(1-methylcyclopentyl)-2-pyridinyl]quinazoline-4,6-diamine is sourced from PubChem (CID 159034317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.