5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[2-[methyl-(5-methylsulfonyl-2-pyridinyl)amino]ethoxy]pyrimidin-2-amine

C26H25F3N6O3S — CID 162480968

IUPAC5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[2-[methyl-(5-methylsulfonyl-2-pyridinyl)amino]ethoxy]pyrimidin-2-amine
SMILESCc1cc(-c2c(OCCN(C)c3ccc(S(C)(=O)=O)cn3)nc(N)nc2-c2ccc(F)cc2)cc(C(F)F)n1
InChIInChI=1S/C26H25F3N6O3S/c1-15-12-17(13-20(32-15)24(28)29)22-23(16-4-6-18(27)7-5-16)33-26(30)34-25(22)38-11-10-35(2)21-9-8-19(14-31-21)39(3,36)37/h4-9,12-14,24H,10-11H2,1-3H3,(H2,30,33,34)
InChIKeyKMCVVRNQBIIWMW-UHFFFAOYSA-N
MW558.59 g/mol
LogP4.49
Rot. Bonds9

About 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[2-[methyl-(5-methylsulfonyl-2-pyridinyl)amino]ethoxy]pyrimidin-2-amine

5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[2-[methyl-(5-methylsulfonyl-2-pyridinyl)amino]ethoxy]pyrimidin-2-amine (PubChem CID 162480968) has the molecular formula C26H25F3N6O3S and a molecular weight of 558.59 g/mol. Its IUPAC name is 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[2-[methyl-(5-methylsulfonyl-2-pyridinyl)amino]ethoxy]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[2-[methyl-(5-methylsulfonyl-2-pyridinyl)amino]ethoxy]pyrimidin-2-amine
PubChem CID162480968
Molecular FormulaC26H25F3N6O3S
Molecular Weight558.59 g/mol
Exact Mass558.17
IUPAC Name5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[2-[methyl-(5-methylsulfonyl-2-pyridinyl)amino]ethoxy]pyrimidin-2-amine
SMILESCc1cc(-c2c(OCCN(C)c3ccc(S(C)(=O)=O)cn3)nc(N)nc2-c2ccc(F)cc2)cc(C(F)F)n1
InChIInChI=1S/C26H25F3N6O3S/c1-15-12-17(13-20(32-15)24(28)29)22-23(16-4-6-18(27)7-5-16)33-26(30)34-25(22)38-11-10-35(2)21-9-8-19(14-31-21)39(3,36)37/h4-9,12-14,24H,10-11H2,1-3H3,(H2,30,33,34)
InChIKeyKMCVVRNQBIIWMW-UHFFFAOYSA-N
XLogP4.49
TPSA124.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.59
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[2-[methyl-(5-methylsulfonyl-2-pyridinyl)amino]ethoxy]pyrimidin-2-amine?
The IUPAC name of 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[2-[methyl-(5-methylsulfonyl-2-pyridinyl)amino]ethoxy]pyrimidin-2-amine (CID 162480968) is 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[2-[methyl-(5-methylsulfonyl-2-pyridinyl)amino]ethoxy]pyrimidin-2-amine.
What is the SMILES notation for 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[2-[methyl-(5-methylsulfonyl-2-pyridinyl)amino]ethoxy]pyrimidin-2-amine?
The canonical SMILES for 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[2-[methyl-(5-methylsulfonyl-2-pyridinyl)amino]ethoxy]pyrimidin-2-amine is Cc1cc(-c2c(OCCN(C)c3ccc(S(C)(=O)=O)cn3)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-[2-[methyl-(5-methylsulfonyl-2-pyridinyl)amino]ethoxy]pyrimidin-2-amine?
The InChIKey is KMCVVRNQBIIWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O3S/c1-15-12-17(13-20(32-15)24(28)29)22-23(16-4-6-18(27)7-5-16)33-26(30)34-25(22)38-11-10-35(2)21-9-8-19(14-31-21)39(3,36)37/h4-9,12-14,24H,10-11H2,1-3H3,(H2,30,33,34).
What are the key properties of 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[2-[methyl-(5-methylsulfonyl-2-pyridinyl)amino]ethoxy]pyrimidin-2-amine?
5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[2-[methyl-(5-methylsulfonyl-2-pyridinyl)amino]ethoxy]pyrimidin-2-amine has a molecular weight of 558.59 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[2-[methyl-(5-methylsulfonyl-2-pyridinyl)amino]ethoxy]pyrimidin-2-amine is sourced from PubChem (CID 162480968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).