6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[3-(6-methoxy-3-pyridinyl)-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine

C20H20F2N8O — CID 142754036

IUPAC6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[3-(6-methoxy-3-pyridinyl)-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine
SMILESCOc1ccc(-c2nn(C)c(Nc3cc(-n4nc(C)cc4C(F)F)ncn3)c2C)cn1
InChIInChI=1S/C20H20F2N8O/c1-11-7-14(19(21)22)30(27-11)16-8-15(24-10-25-16)26-20-12(2)18(28-29(20)3)13-5-6-17(31-4)23-9-13/h5-10,19H,1-4H3,(H,24,25,26)
InChIKeyFBRXOBSEVDBZLG-UHFFFAOYSA-N
MW426.43 g/mol
LogP3.76
Rot. Bonds6

About 6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[3-(6-methoxy-3-pyridinyl)-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine

6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[3-(6-methoxy-3-pyridinyl)-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine (PubChem CID 142754036) has the molecular formula C20H20F2N8O and a molecular weight of 426.43 g/mol. Its IUPAC name is 6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[3-(6-methoxy-3-pyridinyl)-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[3-(6-methoxy-3-pyridinyl)-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine
PubChem CID142754036
Molecular FormulaC20H20F2N8O
Molecular Weight426.43 g/mol
Exact Mass426.17
IUPAC Name6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[3-(6-methoxy-3-pyridinyl)-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine
SMILESCOc1ccc(-c2nn(C)c(Nc3cc(-n4nc(C)cc4C(F)F)ncn3)c2C)cn1
InChIInChI=1S/C20H20F2N8O/c1-11-7-14(19(21)22)30(27-11)16-8-15(24-10-25-16)26-20-12(2)18(28-29(20)3)13-5-6-17(31-4)23-9-13/h5-10,19H,1-4H3,(H,24,25,26)
InChIKeyFBRXOBSEVDBZLG-UHFFFAOYSA-N
XLogP3.76
TPSA95.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[3-(6-methoxy-3-pyridinyl)-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine?
The IUPAC name of 6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[3-(6-methoxy-3-pyridinyl)-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine (CID 142754036) is 6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[3-(6-methoxy-3-pyridinyl)-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine.
What is the SMILES notation for 6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[3-(6-methoxy-3-pyridinyl)-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine?
The canonical SMILES for 6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[3-(6-methoxy-3-pyridinyl)-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine is COc1ccc(-c2nn(C)c(Nc3cc(-n4nc(C)cc4C(F)F)ncn3)c2C)cn1.
What is the InChIKey of 6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[3-(6-methoxy-3-pyridinyl)-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine?
The InChIKey is FBRXOBSEVDBZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N8O/c1-11-7-14(19(21)22)30(27-11)16-8-15(24-10-25-16)26-20-12(2)18(28-29(20)3)13-5-6-17(31-4)23-9-13/h5-10,19H,1-4H3,(H,24,25,26).
What are the key properties of 6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[3-(6-methoxy-3-pyridinyl)-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine?
6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[3-(6-methoxy-3-pyridinyl)-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine has a molecular weight of 426.43 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[3-(6-methoxy-3-pyridinyl)-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine is sourced from PubChem (CID 142754036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).