6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-(4-fluoropiperidin-1-yl)cyclohexyl]quinazolin-4-amine

C24H28F2N6 — CID 130446925

IUPAC6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-(4-fluoropiperidin-1-yl)cyclohexyl]quinazolin-4-amine
SMILESNc1cc(-c2ccc3ncnc(NC4CCC(N5CCC(F)CC5)CC4)c3c2)cnc1F
InChIInChI=1S/C24H28F2N6/c25-17-7-9-32(10-8-17)19-4-2-18(3-5-19)31-24-20-11-15(1-6-22(20)29-14-30-24)16-12-21(27)23(26)28-13-16/h1,6,11-14,17-19H,2-5,7-10,27H2,(H,29,30,31)
InChIKeyWOXRWVBGXJHODW-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.57
Rot. Bonds4

About 6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-(4-fluoropiperidin-1-yl)cyclohexyl]quinazolin-4-amine

6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-(4-fluoropiperidin-1-yl)cyclohexyl]quinazolin-4-amine (PubChem CID 130446925) has the molecular formula C24H28F2N6 and a molecular weight of 438.53 g/mol. Its IUPAC name is 6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-(4-fluoropiperidin-1-yl)cyclohexyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-(4-fluoropiperidin-1-yl)cyclohexyl]quinazolin-4-amine
PubChem CID130446925
Molecular FormulaC24H28F2N6
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Name6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-(4-fluoropiperidin-1-yl)cyclohexyl]quinazolin-4-amine
SMILESNc1cc(-c2ccc3ncnc(NC4CCC(N5CCC(F)CC5)CC4)c3c2)cnc1F
InChIInChI=1S/C24H28F2N6/c25-17-7-9-32(10-8-17)19-4-2-18(3-5-19)31-24-20-11-15(1-6-22(20)29-14-30-24)16-12-21(27)23(26)28-13-16/h1,6,11-14,17-19H,2-5,7-10,27H2,(H,29,30,31)
InChIKeyWOXRWVBGXJHODW-UHFFFAOYSA-N
XLogP4.57
TPSA79.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.57
H-Bond Donors ≤ 52
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)-N-[4-(4-fluoropiperidin-1-yl)cyclohexyl]quinazolin-4-amine?
The IUPAC name of 6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-(4-fluoropiperidin-1-yl)cyclohexyl]quinazolin-4-amine (CID 130446925) is 6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-(4-fluoropiperidin-1-yl)cyclohexyl]quinazolin-4-amine.
What is the SMILES notation for 6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-(4-fluoropiperidin-1-yl)cyclohexyl]quinazolin-4-amine?
The canonical SMILES for 6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-(4-fluoropiperidin-1-yl)cyclohexyl]quinazolin-4-amine is Nc1cc(-c2ccc3ncnc(NC4CCC(N5CCC(F)CC5)CC4)c3c2)cnc1F.
What is the InChIKey of 6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-(4-fluoropiperidin-1-yl)cyclohexyl]quinazolin-4-amine?
The InChIKey is WOXRWVBGXJHODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N6/c25-17-7-9-32(10-8-17)19-4-2-18(3-5-19)31-24-20-11-15(1-6-22(20)29-14-30-24)16-12-21(27)23(26)28-13-16/h1,6,11-14,17-19H,2-5,7-10,27H2,(H,29,30,31).
What are the key properties of 6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-(4-fluoropiperidin-1-yl)cyclohexyl]quinazolin-4-amine?
6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-(4-fluoropiperidin-1-yl)cyclohexyl]quinazolin-4-amine has a molecular weight of 438.53 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-(4-fluoropiperidin-1-yl)cyclohexyl]quinazolin-4-amine is sourced from PubChem (CID 130446925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).