6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[(2R)-2-(fluoromethyl)morpholin-4-yl]cyclohexyl]quinazolin-4-amine

C24H28F2N6O — CID 130446906

IUPAC6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[(2R)-2-(fluoromethyl)morpholin-4-yl]cyclohexyl]quinazolin-4-amine
SMILESNc1cc(-c2ccc3ncnc(NC4CCC(N5CCO[C@@H](CF)C5)CC4)c3c2)cnc1F
InChIInChI=1S/C24H28F2N6O/c25-11-19-13-32(7-8-33-19)18-4-2-17(3-5-18)31-24-20-9-15(1-6-22(20)29-14-30-24)16-10-21(27)23(26)28-12-16/h1,6,9-10,12,14,17-19H,2-5,7-8,11,13,27H2,(H,29,30,31)/t17?,18?,19-/m0/s1
InChIKeyZFKICXSDVGAHKB-ACBHZAAOSA-N
MW454.53 g/mol
LogP3.81
Rot. Bonds5

About 6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[(2R)-2-(fluoromethyl)morpholin-4-yl]cyclohexyl]quinazolin-4-amine

6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[(2R)-2-(fluoromethyl)morpholin-4-yl]cyclohexyl]quinazolin-4-amine (PubChem CID 130446906) has the molecular formula C24H28F2N6O and a molecular weight of 454.53 g/mol. Its IUPAC name is 6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[(2R)-2-(fluoromethyl)morpholin-4-yl]cyclohexyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[(2R)-2-(fluoromethyl)morpholin-4-yl]cyclohexyl]quinazolin-4-amine
PubChem CID130446906
Molecular FormulaC24H28F2N6O
Molecular Weight454.53 g/mol
Exact Mass454.23
IUPAC Name6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[(2R)-2-(fluoromethyl)morpholin-4-yl]cyclohexyl]quinazolin-4-amine
SMILESNc1cc(-c2ccc3ncnc(NC4CCC(N5CCO[C@@H](CF)C5)CC4)c3c2)cnc1F
InChIInChI=1S/C24H28F2N6O/c25-11-19-13-32(7-8-33-19)18-4-2-17(3-5-18)31-24-20-9-15(1-6-22(20)29-14-30-24)16-10-21(27)23(26)28-12-16/h1,6,9-10,12,14,17-19H,2-5,7-8,11,13,27H2,(H,29,30,31)/t17?,18?,19-/m0/s1
InChIKeyZFKICXSDVGAHKB-ACBHZAAOSA-N
XLogP3.81
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.81
H-Bond Donors ≤ 52
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-amino-6-fluoro-3-pyridinyl)-N-[4-[(2R)-2-(fluoromethyl)morpholin-4-yl]cyclohexyl]quinazolin-4-amine?
The IUPAC name of 6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[(2R)-2-(fluoromethyl)morpholin-4-yl]cyclohexyl]quinazolin-4-amine (CID 130446906) is 6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[(2R)-2-(fluoromethyl)morpholin-4-yl]cyclohexyl]quinazolin-4-amine.
What is the SMILES notation for 6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[(2R)-2-(fluoromethyl)morpholin-4-yl]cyclohexyl]quinazolin-4-amine?
The canonical SMILES for 6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[(2R)-2-(fluoromethyl)morpholin-4-yl]cyclohexyl]quinazolin-4-amine is Nc1cc(-c2ccc3ncnc(NC4CCC(N5CCO[C@@H](CF)C5)CC4)c3c2)cnc1F.
What is the InChIKey of 6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[(2R)-2-(fluoromethyl)morpholin-4-yl]cyclohexyl]quinazolin-4-amine?
The InChIKey is ZFKICXSDVGAHKB-ACBHZAAOSA-N. The full InChI is InChI=1S/C24H28F2N6O/c25-11-19-13-32(7-8-33-19)18-4-2-17(3-5-18)31-24-20-9-15(1-6-22(20)29-14-30-24)16-10-21(27)23(26)28-12-16/h1,6,9-10,12,14,17-19H,2-5,7-8,11,13,27H2,(H,29,30,31)/t17?,18?,19-/m0/s1.
What are the key properties of 6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[(2R)-2-(fluoromethyl)morpholin-4-yl]cyclohexyl]quinazolin-4-amine?
6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[(2R)-2-(fluoromethyl)morpholin-4-yl]cyclohexyl]quinazolin-4-amine has a molecular weight of 454.53 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[(2R)-2-(fluoromethyl)morpholin-4-yl]cyclohexyl]quinazolin-4-amine is sourced from PubChem (CID 130446906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).