6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]quinazolin-4-amine

C25H31FN6O — CID 130446890

IUPAC6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]quinazolin-4-amine
SMILESC[C@@H]1CN(C2CCC(Nc3ncnc4ccc(-c5cnc(F)c(N)c5)cc34)CC2)C[C@H](C)O1
InChIInChI=1S/C25H31FN6O/c1-15-12-32(13-16(2)33-15)20-6-4-19(5-7-20)31-25-21-9-17(3-8-23(21)29-14-30-25)18-10-22(27)24(26)28-11-18/h3,8-11,14-16,19-20H,4-7,12-13,27H2,1-2H3,(H,29,30,31)/t15-,16+,19?,20?
InChIKeyBDFVLCKTWCMIIG-BANKROOTSA-N
MW450.56 g/mol
LogP4.25
Rot. Bonds4

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

6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]quinazolin-4-amine (PubChem CID 130446890) has the molecular formula C25H31FN6O and a molecular weight of 450.56 g/mol. Its IUPAC name is 6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]quinazolin-4-amine
PubChem CID130446890
Molecular FormulaC25H31FN6O
Molecular Weight450.56 g/mol
Exact Mass450.25
IUPAC Name6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]quinazolin-4-amine
SMILESC[C@@H]1CN(C2CCC(Nc3ncnc4ccc(-c5cnc(F)c(N)c5)cc34)CC2)C[C@H](C)O1
InChIInChI=1S/C25H31FN6O/c1-15-12-32(13-16(2)33-15)20-6-4-19(5-7-20)31-25-21-9-17(3-8-23(21)29-14-30-25)18-10-22(27)24(26)28-11-18/h3,8-11,14-16,19-20H,4-7,12-13,27H2,1-2H3,(H,29,30,31)/t15-,16+,19?,20?
InChIKeyBDFVLCKTWCMIIG-BANKROOTSA-N
XLogP4.25
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.25
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-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]quinazolin-4-amine?
The IUPAC name of 6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]quinazolin-4-amine (CID 130446890) is 6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]quinazolin-4-amine.
What is the SMILES notation for 6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]quinazolin-4-amine?
The canonical SMILES for 6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]quinazolin-4-amine is C[C@@H]1CN(C2CCC(Nc3ncnc4ccc(-c5cnc(F)c(N)c5)cc34)CC2)C[C@H](C)O1.
What is the InChIKey of 6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]quinazolin-4-amine?
The InChIKey is BDFVLCKTWCMIIG-BANKROOTSA-N. The full InChI is InChI=1S/C25H31FN6O/c1-15-12-32(13-16(2)33-15)20-6-4-19(5-7-20)31-25-21-9-17(3-8-23(21)29-14-30-25)18-10-22(27)24(26)28-11-18/h3,8-11,14-16,19-20H,4-7,12-13,27H2,1-2H3,(H,29,30,31)/t15-,16+,19?,20?.
What are the key properties of 6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]quinazolin-4-amine?
6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]quinazolin-4-amine has a molecular weight of 450.56 g/mol, XLogP of 4.25, 4 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-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]quinazolin-4-amine is sourced from PubChem (CID 130446890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).