5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[(5-methyl-1H-1,2,4-triazol-3-yl)methoxy]pyrimidin-2-amine

C21H18F3N7O — CID 153393174

IUPAC5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[(5-methyl-1H-1,2,4-triazol-3-yl)methoxy]pyrimidin-2-amine
SMILESCc1cc(-c2c(OCc3n[nH]c(C)n3)nc(N)nc2-c2ccc(F)cc2)cc(C(F)F)n1
InChIInChI=1S/C21H18F3N7O/c1-10-7-13(8-15(26-10)19(23)24)17-18(12-3-5-14(22)6-4-12)28-21(25)29-20(17)32-9-16-27-11(2)30-31-16/h3-8,19H,9H2,1-2H3,(H2,25,28,29)(H,27,30,31)
InChIKeyBCHTULVINWVDDP-UHFFFAOYSA-N
MW441.42 g/mol
LogP4.18
Rot. Bonds6

About 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[(5-methyl-1H-1,2,4-triazol-3-yl)methoxy]pyrimidin-2-amine

5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[(5-methyl-1H-1,2,4-triazol-3-yl)methoxy]pyrimidin-2-amine (PubChem CID 153393174) has the molecular formula C21H18F3N7O and a molecular weight of 441.42 g/mol. Its IUPAC name is 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[(5-methyl-1H-1,2,4-triazol-3-yl)methoxy]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[(5-methyl-1H-1,2,4-triazol-3-yl)methoxy]pyrimidin-2-amine
PubChem CID153393174
Molecular FormulaC21H18F3N7O
Molecular Weight441.42 g/mol
Exact Mass441.15
IUPAC Name5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[(5-methyl-1H-1,2,4-triazol-3-yl)methoxy]pyrimidin-2-amine
SMILESCc1cc(-c2c(OCc3n[nH]c(C)n3)nc(N)nc2-c2ccc(F)cc2)cc(C(F)F)n1
InChIInChI=1S/C21H18F3N7O/c1-10-7-13(8-15(26-10)19(23)24)17-18(12-3-5-14(22)6-4-12)28-21(25)29-20(17)32-9-16-27-11(2)30-31-16/h3-8,19H,9H2,1-2H3,(H2,25,28,29)(H,27,30,31)
InChIKeyBCHTULVINWVDDP-UHFFFAOYSA-N
XLogP4.18
TPSA115.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[(5-methyl-1H-1,2,4-triazol-3-yl)methoxy]pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[(5-methyl-1H-1,2,4-triazol-3-yl)methoxy]pyrimidin-2-amine?
The IUPAC name of 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[(5-methyl-1H-1,2,4-triazol-3-yl)methoxy]pyrimidin-2-amine (CID 153393174) is 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[(5-methyl-1H-1,2,4-triazol-3-yl)methoxy]pyrimidin-2-amine.
What is the SMILES notation for 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[(5-methyl-1H-1,2,4-triazol-3-yl)methoxy]pyrimidin-2-amine?
The canonical SMILES for 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[(5-methyl-1H-1,2,4-triazol-3-yl)methoxy]pyrimidin-2-amine is Cc1cc(-c2c(OCc3n[nH]c(C)n3)nc(N)nc2-c2ccc(F)cc2)cc(C(F)F)n1.
What is the InChIKey of 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[(5-methyl-1H-1,2,4-triazol-3-yl)methoxy]pyrimidin-2-amine?
The InChIKey is BCHTULVINWVDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N7O/c1-10-7-13(8-15(26-10)19(23)24)17-18(12-3-5-14(22)6-4-12)28-21(25)29-20(17)32-9-16-27-11(2)30-31-16/h3-8,19H,9H2,1-2H3,(H2,25,28,29)(H,27,30,31).
What are the key properties of 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[(5-methyl-1H-1,2,4-triazol-3-yl)methoxy]pyrimidin-2-amine?
5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[(5-methyl-1H-1,2,4-triazol-3-yl)methoxy]pyrimidin-2-amine has a molecular weight of 441.42 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[(5-methyl-1H-1,2,4-triazol-3-yl)methoxy]pyrimidin-2-amine is sourced from PubChem (CID 153393174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).