4-(difluoromethyl)-6-(1-ethyl-5-methylpyrazol-4-yl)-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrimidin-2-amine

C17H19F3N8 — CID 171131222

IUPAC4-(difluoromethyl)-6-(1-ethyl-5-methylpyrazol-4-yl)-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrimidin-2-amine
SMILESCCn1ncc(-c2cc(C(F)F)nc(NN=Cc3c(C)nn(C)c3F)n2)c1C
InChIInChI=1S/C17H19F3N8/c1-5-28-10(3)12(8-22-28)13-6-14(15(18)19)24-17(23-13)25-21-7-11-9(2)26-27(4)16(11)20/h6-8,15H,5H2,1-4H3,(H,23,24,25)
InChIKeyBVLIWMHQMHVVAV-UHFFFAOYSA-N
MW392.39 g/mol
LogP3.23
Rot. Bonds6

About 4-(difluoromethyl)-6-(1-ethyl-5-methylpyrazol-4-yl)-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrimidin-2-amine

4-(difluoromethyl)-6-(1-ethyl-5-methylpyrazol-4-yl)-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrimidin-2-amine (PubChem CID 171131222) has the molecular formula C17H19F3N8 and a molecular weight of 392.39 g/mol. Its IUPAC name is 4-(difluoromethyl)-6-(1-ethyl-5-methylpyrazol-4-yl)-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(difluoromethyl)-6-(1-ethyl-5-methylpyrazol-4-yl)-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrimidin-2-amine
PubChem CID171131222
Molecular FormulaC17H19F3N8
Molecular Weight392.39 g/mol
Exact Mass392.17
IUPAC Name4-(difluoromethyl)-6-(1-ethyl-5-methylpyrazol-4-yl)-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrimidin-2-amine
SMILESCCn1ncc(-c2cc(C(F)F)nc(NN=Cc3c(C)nn(C)c3F)n2)c1C
InChIInChI=1S/C17H19F3N8/c1-5-28-10(3)12(8-22-28)13-6-14(15(18)19)24-17(23-13)25-21-7-11-9(2)26-27(4)16(11)20/h6-8,15H,5H2,1-4H3,(H,23,24,25)
InChIKeyBVLIWMHQMHVVAV-UHFFFAOYSA-N
XLogP3.23
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-6-(1-ethyl-5-methylpyrazol-4-yl)-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrimidin-2-amine?
The IUPAC name of 4-(difluoromethyl)-6-(1-ethyl-5-methylpyrazol-4-yl)-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrimidin-2-amine (CID 171131222) is 4-(difluoromethyl)-6-(1-ethyl-5-methylpyrazol-4-yl)-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrimidin-2-amine.
What is the SMILES notation for 4-(difluoromethyl)-6-(1-ethyl-5-methylpyrazol-4-yl)-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrimidin-2-amine?
The canonical SMILES for 4-(difluoromethyl)-6-(1-ethyl-5-methylpyrazol-4-yl)-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrimidin-2-amine is CCn1ncc(-c2cc(C(F)F)nc(NN=Cc3c(C)nn(C)c3F)n2)c1C.
What is the InChIKey of 4-(difluoromethyl)-6-(1-ethyl-5-methylpyrazol-4-yl)-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrimidin-2-amine?
The InChIKey is BVLIWMHQMHVVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N8/c1-5-28-10(3)12(8-22-28)13-6-14(15(18)19)24-17(23-13)25-21-7-11-9(2)26-27(4)16(11)20/h6-8,15H,5H2,1-4H3,(H,23,24,25).
What are the key properties of 4-(difluoromethyl)-6-(1-ethyl-5-methylpyrazol-4-yl)-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrimidin-2-amine?
4-(difluoromethyl)-6-(1-ethyl-5-methylpyrazol-4-yl)-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrimidin-2-amine has a molecular weight of 392.39 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-6-(1-ethyl-5-methylpyrazol-4-yl)-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrimidin-2-amine is sourced from PubChem (CID 171131222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).