6-[5-(dimethylamino)-6-fluoro-3-pyridinyl]-N-(4-morpholin-4-ylcyclohexyl)quinazolin-4-amine

C25H31FN6O — CID 121254819

IUPAC6-[5-(dimethylamino)-6-fluoro-3-pyridinyl]-N-(4-morpholin-4-ylcyclohexyl)quinazolin-4-amine
SMILESCN(C)c1cc(-c2ccc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2)cnc1F
InChIInChI=1S/C25H31FN6O/c1-31(2)23-14-18(15-27-24(23)26)17-3-8-22-21(13-17)25(29-16-28-22)30-19-4-6-20(7-5-19)32-9-11-33-12-10-32/h3,8,13-16,19-20H,4-7,9-12H2,1-2H3,(H,28,29,30)
InChIKeySMBVSZRGZUUCKG-UHFFFAOYSA-N
MW450.56 g/mol
LogP3.95
Rot. Bonds5

About 6-[5-(dimethylamino)-6-fluoro-3-pyridinyl]-N-(4-morpholin-4-ylcyclohexyl)quinazolin-4-amine

6-[5-(dimethylamino)-6-fluoro-3-pyridinyl]-N-(4-morpholin-4-ylcyclohexyl)quinazolin-4-amine (PubChem CID 121254819) has the molecular formula C25H31FN6O and a molecular weight of 450.56 g/mol. Its IUPAC name is 6-[5-(dimethylamino)-6-fluoro-3-pyridinyl]-N-(4-morpholin-4-ylcyclohexyl)quinazolin-4-amine.

Molecular Properties

Compound Name6-[5-(dimethylamino)-6-fluoro-3-pyridinyl]-N-(4-morpholin-4-ylcyclohexyl)quinazolin-4-amine
PubChem CID121254819
Molecular FormulaC25H31FN6O
Molecular Weight450.56 g/mol
Exact Mass450.25
IUPAC Name6-[5-(dimethylamino)-6-fluoro-3-pyridinyl]-N-(4-morpholin-4-ylcyclohexyl)quinazolin-4-amine
SMILESCN(C)c1cc(-c2ccc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2)cnc1F
InChIInChI=1S/C25H31FN6O/c1-31(2)23-14-18(15-27-24(23)26)17-3-8-22-21(13-17)25(29-16-28-22)30-19-4-6-20(7-5-19)32-9-11-33-12-10-32/h3,8,13-16,19-20H,4-7,9-12H2,1-2H3,(H,28,29,30)
InChIKeySMBVSZRGZUUCKG-UHFFFAOYSA-N
XLogP3.95
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[5-(dimethylamino)-6-fluoro-3-pyridinyl]-N-(4-morpholin-4-ylcyclohexyl)quinazolin-4-amine?
The IUPAC name of 6-[5-(dimethylamino)-6-fluoro-3-pyridinyl]-N-(4-morpholin-4-ylcyclohexyl)quinazolin-4-amine (CID 121254819) is 6-[5-(dimethylamino)-6-fluoro-3-pyridinyl]-N-(4-morpholin-4-ylcyclohexyl)quinazolin-4-amine.
What is the SMILES notation for 6-[5-(dimethylamino)-6-fluoro-3-pyridinyl]-N-(4-morpholin-4-ylcyclohexyl)quinazolin-4-amine?
The canonical SMILES for 6-[5-(dimethylamino)-6-fluoro-3-pyridinyl]-N-(4-morpholin-4-ylcyclohexyl)quinazolin-4-amine is CN(C)c1cc(-c2ccc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2)cnc1F.
What is the InChIKey of 6-[5-(dimethylamino)-6-fluoro-3-pyridinyl]-N-(4-morpholin-4-ylcyclohexyl)quinazolin-4-amine?
The InChIKey is SMBVSZRGZUUCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN6O/c1-31(2)23-14-18(15-27-24(23)26)17-3-8-22-21(13-17)25(29-16-28-22)30-19-4-6-20(7-5-19)32-9-11-33-12-10-32/h3,8,13-16,19-20H,4-7,9-12H2,1-2H3,(H,28,29,30).
What are the key properties of 6-[5-(dimethylamino)-6-fluoro-3-pyridinyl]-N-(4-morpholin-4-ylcyclohexyl)quinazolin-4-amine?
6-[5-(dimethylamino)-6-fluoro-3-pyridinyl]-N-(4-morpholin-4-ylcyclohexyl)quinazolin-4-amine has a molecular weight of 450.56 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(dimethylamino)-6-fluoro-3-pyridinyl]-N-(4-morpholin-4-ylcyclohexyl)quinazolin-4-amine is sourced from PubChem (CID 121254819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).