1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-3-(1-methylpiperidin-4-yl)propan-2-one

C26H28F3N5O2 — CID 163871782

IUPAC1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-3-(1-methylpiperidin-4-yl)propan-2-one
SMILESCc1cc(-c2c(OCC(=O)CC3CCN(C)CC3)nc(N)nc2-c2ccc(F)cc2)cc(C(F)F)n1
InChIInChI=1S/C26H28F3N5O2/c1-15-11-18(13-21(31-15)24(28)29)22-23(17-3-5-19(27)6-4-17)32-26(30)33-25(22)36-14-20(35)12-16-7-9-34(2)10-8-16/h3-6,11,13,16,24H,7-10,12,14H2,1-2H3,(H2,30,32,33)
InChIKeyPLKYGFCNAUVQMY-UHFFFAOYSA-N
MW499.54 g/mol
LogP4.85
Rot. Bonds8

About 1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-3-(1-methylpiperidin-4-yl)propan-2-one

1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-3-(1-methylpiperidin-4-yl)propan-2-one (PubChem CID 163871782) has the molecular formula C26H28F3N5O2 and a molecular weight of 499.54 g/mol. Its IUPAC name is 1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-3-(1-methylpiperidin-4-yl)propan-2-one.

Molecular Properties

Compound Name1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-3-(1-methylpiperidin-4-yl)propan-2-one
PubChem CID163871782
Molecular FormulaC26H28F3N5O2
Molecular Weight499.54 g/mol
Exact Mass499.22
IUPAC Name1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-3-(1-methylpiperidin-4-yl)propan-2-one
SMILESCc1cc(-c2c(OCC(=O)CC3CCN(C)CC3)nc(N)nc2-c2ccc(F)cc2)cc(C(F)F)n1
InChIInChI=1S/C26H28F3N5O2/c1-15-11-18(13-21(31-15)24(28)29)22-23(17-3-5-19(27)6-4-17)32-26(30)33-25(22)36-14-20(35)12-16-7-9-34(2)10-8-16/h3-6,11,13,16,24H,7-10,12,14H2,1-2H3,(H2,30,32,33)
InChIKeyPLKYGFCNAUVQMY-UHFFFAOYSA-N
XLogP4.85
TPSA94.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-3-(1-methylpiperidin-4-yl)propan-2-one?
The IUPAC name of 1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-3-(1-methylpiperidin-4-yl)propan-2-one (CID 163871782) is 1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-3-(1-methylpiperidin-4-yl)propan-2-one.
What is the SMILES notation for 1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-3-(1-methylpiperidin-4-yl)propan-2-one?
The canonical SMILES for 1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-3-(1-methylpiperidin-4-yl)propan-2-one is Cc1cc(-c2c(OCC(=O)CC3CCN(C)CC3)nc(N)nc2-c2ccc(F)cc2)cc(C(F)F)n1.
What is the InChIKey of 1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-3-(1-methylpiperidin-4-yl)propan-2-one?
The InChIKey is PLKYGFCNAUVQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O2/c1-15-11-18(13-21(31-15)24(28)29)22-23(17-3-5-19(27)6-4-17)32-26(30)33-25(22)36-14-20(35)12-16-7-9-34(2)10-8-16/h3-6,11,13,16,24H,7-10,12,14H2,1-2H3,(H2,30,32,33).
What are the key properties of 1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-3-(1-methylpiperidin-4-yl)propan-2-one?
1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-3-(1-methylpiperidin-4-yl)propan-2-one has a molecular weight of 499.54 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-3-(1-methylpiperidin-4-yl)propan-2-one is sourced from PubChem (CID 163871782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).