6-(5-amino-6-fluoro-3-pyridinyl)quinazolin-4-amine;cyclohexane;4,4-difluoropiperidine

C24H31F3N6 — CID 145055973

IUPAC6-(5-amino-6-fluoro-3-pyridinyl)quinazolin-4-amine;cyclohexane;4,4-difluoropiperidine
SMILESC1CCCCC1.FC1(F)CCNCC1.Nc1cc(-c2ccc3ncnc(N)c3c2)cnc1F
InChIInChI=1S/C13H10FN5.C6H12.C5H9F2N/c14-12-10(15)4-8(5-17-12)7-1-2-11-9(3-7)13(16)19-6-18-11;1-2-4-6-5-3-1;6-5(7)1-3-8-4-2-5/h1-6H,15H2,(H2,16,18,19);1-6H2;8H,1-4H2
InChIKeyIYNPLURBFRFDBV-UHFFFAOYSA-N
MW460.55 g/mol
LogP5.34
Rot. Bonds1

About 6-(5-amino-6-fluoro-3-pyridinyl)quinazolin-4-amine;cyclohexane;4,4-difluoropiperidine

6-(5-amino-6-fluoro-3-pyridinyl)quinazolin-4-amine;cyclohexane;4,4-difluoropiperidine (PubChem CID 145055973) has the molecular formula C24H31F3N6 and a molecular weight of 460.55 g/mol. Its IUPAC name is 6-(5-amino-6-fluoro-3-pyridinyl)quinazolin-4-amine;cyclohexane;4,4-difluoropiperidine.

Molecular Properties

Compound Name6-(5-amino-6-fluoro-3-pyridinyl)quinazolin-4-amine;cyclohexane;4,4-difluoropiperidine
PubChem CID145055973
Molecular FormulaC24H31F3N6
Molecular Weight460.55 g/mol
Exact Mass460.26
IUPAC Name6-(5-amino-6-fluoro-3-pyridinyl)quinazolin-4-amine;cyclohexane;4,4-difluoropiperidine
SMILESC1CCCCC1.FC1(F)CCNCC1.Nc1cc(-c2ccc3ncnc(N)c3c2)cnc1F
InChIInChI=1S/C13H10FN5.C6H12.C5H9F2N/c14-12-10(15)4-8(5-17-12)7-1-2-11-9(3-7)13(16)19-6-18-11;1-2-4-6-5-3-1;6-5(7)1-3-8-4-2-5/h1-6H,15H2,(H2,16,18,19);1-6H2;8H,1-4H2
InChIKeyIYNPLURBFRFDBV-UHFFFAOYSA-N
XLogP5.34
TPSA102.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.55
LogP ≤ 55.34
H-Bond Donors ≤ 53
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-(5-amino-6-fluoro-3-pyridinyl)quinazolin-4-amine;cyclohexane;4,4-difluoropiperidine?
The IUPAC name of 6-(5-amino-6-fluoro-3-pyridinyl)quinazolin-4-amine;cyclohexane;4,4-difluoropiperidine (CID 145055973) is 6-(5-amino-6-fluoro-3-pyridinyl)quinazolin-4-amine;cyclohexane;4,4-difluoropiperidine.
What is the SMILES notation for 6-(5-amino-6-fluoro-3-pyridinyl)quinazolin-4-amine;cyclohexane;4,4-difluoropiperidine?
The canonical SMILES for 6-(5-amino-6-fluoro-3-pyridinyl)quinazolin-4-amine;cyclohexane;4,4-difluoropiperidine is C1CCCCC1.FC1(F)CCNCC1.Nc1cc(-c2ccc3ncnc(N)c3c2)cnc1F.
What is the InChIKey of 6-(5-amino-6-fluoro-3-pyridinyl)quinazolin-4-amine;cyclohexane;4,4-difluoropiperidine?
The InChIKey is IYNPLURBFRFDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN5.C6H12.C5H9F2N/c14-12-10(15)4-8(5-17-12)7-1-2-11-9(3-7)13(16)19-6-18-11;1-2-4-6-5-3-1;6-5(7)1-3-8-4-2-5/h1-6H,15H2,(H2,16,18,19);1-6H2;8H,1-4H2.
What are the key properties of 6-(5-amino-6-fluoro-3-pyridinyl)quinazolin-4-amine;cyclohexane;4,4-difluoropiperidine?
6-(5-amino-6-fluoro-3-pyridinyl)quinazolin-4-amine;cyclohexane;4,4-difluoropiperidine has a molecular weight of 460.55 g/mol, XLogP of 5.34, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-amino-6-fluoro-3-pyridinyl)quinazolin-4-amine;cyclohexane;4,4-difluoropiperidine is sourced from PubChem (CID 145055973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).