6-(6-chloro-5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)quinazolin-4-amine

C23H25ClFN5O — CID 130446892

IUPAC6-(6-chloro-5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)quinazolin-4-amine
SMILESFc1cc(-c2ccc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2)cnc1Cl
InChIInChI=1S/C23H25ClFN5O/c24-22-20(25)12-16(13-26-22)15-1-6-21-19(11-15)23(28-14-27-21)29-17-2-4-18(5-3-17)30-7-9-31-10-8-30/h1,6,11-14,17-18H,2-5,7-10H2,(H,27,28,29)
InChIKeyJLXVBKHTDVZCPV-UHFFFAOYSA-N
MW441.94 g/mol
LogP4.54
Rot. Bonds4

About 6-(6-chloro-5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)quinazolin-4-amine

6-(6-chloro-5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)quinazolin-4-amine (PubChem CID 130446892) has the molecular formula C23H25ClFN5O and a molecular weight of 441.94 g/mol. Its IUPAC name is 6-(6-chloro-5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)quinazolin-4-amine.

Molecular Properties

Compound Name6-(6-chloro-5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)quinazolin-4-amine
PubChem CID130446892
Molecular FormulaC23H25ClFN5O
Molecular Weight441.94 g/mol
Exact Mass441.17
IUPAC Name6-(6-chloro-5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)quinazolin-4-amine
SMILESFc1cc(-c2ccc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2)cnc1Cl
InChIInChI=1S/C23H25ClFN5O/c24-22-20(25)12-16(13-26-22)15-1-6-21-19(11-15)23(28-14-27-21)29-17-2-4-18(5-3-17)30-7-9-31-10-8-30/h1,6,11-14,17-18H,2-5,7-10H2,(H,27,28,29)
InChIKeyJLXVBKHTDVZCPV-UHFFFAOYSA-N
XLogP4.54
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(6-chloro-5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)quinazolin-4-amine?
The IUPAC name of 6-(6-chloro-5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)quinazolin-4-amine (CID 130446892) is 6-(6-chloro-5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)quinazolin-4-amine.
What is the SMILES notation for 6-(6-chloro-5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)quinazolin-4-amine?
The canonical SMILES for 6-(6-chloro-5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)quinazolin-4-amine is Fc1cc(-c2ccc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2)cnc1Cl.
What is the InChIKey of 6-(6-chloro-5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)quinazolin-4-amine?
The InChIKey is JLXVBKHTDVZCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN5O/c24-22-20(25)12-16(13-26-22)15-1-6-21-19(11-15)23(28-14-27-21)29-17-2-4-18(5-3-17)30-7-9-31-10-8-30/h1,6,11-14,17-18H,2-5,7-10H2,(H,27,28,29).
What are the key properties of 6-(6-chloro-5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)quinazolin-4-amine?
6-(6-chloro-5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)quinazolin-4-amine has a molecular weight of 441.94 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-chloro-5-fluoro-3-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)quinazolin-4-amine is sourced from PubChem (CID 130446892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).