[5-amino-4-[amino-(5-fluoropyrimidin-2-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone

C17H15F5N6O — CID 129152857

IUPAC[5-amino-4-[amino-(5-fluoropyrimidin-2-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
SMILESNC1=C(N(N)c2ncc(F)cn2)CCN(C(=O)c2cccc(C(F)(F)F)c2F)C1
InChIInChI=1S/C17H15F5N6O/c18-9-6-25-16(26-7-9)28(24)13-4-5-27(8-12(13)23)15(29)10-2-1-3-11(14(10)19)17(20,21)22/h1-3,6-7H,4-5,8,23-24H2
InChIKeyKYBHQDCDKYNLIA-UHFFFAOYSA-N
MW414.34 g/mol
LogP2.17
Rot. Bonds3

About [5-amino-4-[amino-(5-fluoropyrimidin-2-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone

[5-amino-4-[amino-(5-fluoropyrimidin-2-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone (PubChem CID 129152857) has the molecular formula C17H15F5N6O and a molecular weight of 414.34 g/mol. Its IUPAC name is [5-amino-4-[amino-(5-fluoropyrimidin-2-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[5-amino-4-[amino-(5-fluoropyrimidin-2-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
PubChem CID129152857
Molecular FormulaC17H15F5N6O
Molecular Weight414.34 g/mol
Exact Mass414.12
IUPAC Name[5-amino-4-[amino-(5-fluoropyrimidin-2-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
SMILESNC1=C(N(N)c2ncc(F)cn2)CCN(C(=O)c2cccc(C(F)(F)F)c2F)C1
InChIInChI=1S/C17H15F5N6O/c18-9-6-25-16(26-7-9)28(24)13-4-5-27(8-12(13)23)15(29)10-2-1-3-11(14(10)19)17(20,21)22/h1-3,6-7H,4-5,8,23-24H2
InChIKeyKYBHQDCDKYNLIA-UHFFFAOYSA-N
XLogP2.17
TPSA101.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.34
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-amino-4-[amino-(5-fluoropyrimidin-2-yl)amino]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 129152854
[5-amino-4-(N-amino-2-methoxyanilino)-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 129153200
[5-amino-4-[amino-(5-fluoropyrimidin-2-yl)amino]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methanone
CID 129152980
[5-amino-4-[(5-phenylmethoxypyrimidin-2-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 134547397
[2-fluoro-3-(trifluoromethyl)phenyl]-(1-pyrazin-2-yl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl)methanone
CID 86271307
(4-ethylpiperazin-1-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 79884120
[2-fluoro-3-(trifluoromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 79885733
[2-fluoro-3-(trifluoromethyl)phenyl]-[1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methanone
CID 86270816
[5-amino-4-(pyrimidin-2-ylamino)-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
CID 129153070
(3,3-dimethylpyrrolidin-1-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 79885630
[2-fluoro-3-(trifluoromethyl)phenyl]-(2-methylmorpholin-4-yl)methanone
CID 79885901
[2-fluoro-3-(trifluoromethyl)phenyl]-(1,4-thiazepan-4-yl)methanone
CID 79885102

Frequently Asked Questions

What is the IUPAC name of [5-amino-4-[amino-(5-fluoropyrimidin-2-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [5-amino-4-[amino-(5-fluoropyrimidin-2-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone (CID 129152857) is [5-amino-4-[amino-(5-fluoropyrimidin-2-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [5-amino-4-[amino-(5-fluoropyrimidin-2-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [5-amino-4-[amino-(5-fluoropyrimidin-2-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone is NC1=C(N(N)c2ncc(F)cn2)CCN(C(=O)c2cccc(C(F)(F)F)c2F)C1.
What is the InChIKey of [5-amino-4-[amino-(5-fluoropyrimidin-2-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone?
The InChIKey is KYBHQDCDKYNLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F5N6O/c18-9-6-25-16(26-7-9)28(24)13-4-5-27(8-12(13)23)15(29)10-2-1-3-11(14(10)19)17(20,21)22/h1-3,6-7H,4-5,8,23-24H2.
What are the key properties of [5-amino-4-[amino-(5-fluoropyrimidin-2-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone?
[5-amino-4-[amino-(5-fluoropyrimidin-2-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone has a molecular weight of 414.34 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-4-[amino-(5-fluoropyrimidin-2-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 129152857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).