N-[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-4,6-dimethyl-3-pyridinyl]-2-pyridinyl]-2-methoxypyrimidin-4-amine

C24H21F2N5O3S — CID 157398495

IUPACN-[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-4,6-dimethyl-3-pyridinyl]-2-pyridinyl]-2-methoxypyrimidin-4-amine
SMILESCOc1nccc(Nc2cc(-c3cnc(C)c(CS(=O)(=O)c4ccc(F)cc4F)c3C)ccn2)n1
InChIInChI=1S/C24H21F2N5O3S/c1-14-18(16-6-8-27-23(10-16)30-22-7-9-28-24(31-22)34-3)12-29-15(2)19(14)13-35(32,33)21-5-4-17(25)11-20(21)26/h4-12H,13H2,1-3H3,(H,27,28,30,31)
InChIKeyBMWCNVLBEPPLHU-UHFFFAOYSA-N
MW497.53 g/mol
LogP4.55
Rot. Bonds7

About N-[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-4,6-dimethyl-3-pyridinyl]-2-pyridinyl]-2-methoxypyrimidin-4-amine

N-[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-4,6-dimethyl-3-pyridinyl]-2-pyridinyl]-2-methoxypyrimidin-4-amine (PubChem CID 157398495) has the molecular formula C24H21F2N5O3S and a molecular weight of 497.53 g/mol. Its IUPAC name is N-[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-4,6-dimethyl-3-pyridinyl]-2-pyridinyl]-2-methoxypyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-4,6-dimethyl-3-pyridinyl]-2-pyridinyl]-2-methoxypyrimidin-4-amine
PubChem CID157398495
Molecular FormulaC24H21F2N5O3S
Molecular Weight497.53 g/mol
Exact Mass497.13
IUPAC NameN-[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-4,6-dimethyl-3-pyridinyl]-2-pyridinyl]-2-methoxypyrimidin-4-amine
SMILESCOc1nccc(Nc2cc(-c3cnc(C)c(CS(=O)(=O)c4ccc(F)cc4F)c3C)ccn2)n1
InChIInChI=1S/C24H21F2N5O3S/c1-14-18(16-6-8-27-23(10-16)30-22-7-9-28-24(31-22)34-3)12-29-15(2)19(14)13-35(32,33)21-5-4-17(25)11-20(21)26/h4-12H,13H2,1-3H3,(H,27,28,30,31)
InChIKeyBMWCNVLBEPPLHU-UHFFFAOYSA-N
XLogP4.55
TPSA106.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-4,6-dimethyl-3-pyridinyl]-2-pyridinyl]-2-methoxypyrimidin-4-amine?
The IUPAC name of N-[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-4,6-dimethyl-3-pyridinyl]-2-pyridinyl]-2-methoxypyrimidin-4-amine (CID 157398495) is N-[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-4,6-dimethyl-3-pyridinyl]-2-pyridinyl]-2-methoxypyrimidin-4-amine.
What is the SMILES notation for N-[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-4,6-dimethyl-3-pyridinyl]-2-pyridinyl]-2-methoxypyrimidin-4-amine?
The canonical SMILES for N-[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-4,6-dimethyl-3-pyridinyl]-2-pyridinyl]-2-methoxypyrimidin-4-amine is COc1nccc(Nc2cc(-c3cnc(C)c(CS(=O)(=O)c4ccc(F)cc4F)c3C)ccn2)n1.
What is the InChIKey of N-[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-4,6-dimethyl-3-pyridinyl]-2-pyridinyl]-2-methoxypyrimidin-4-amine?
The InChIKey is BMWCNVLBEPPLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N5O3S/c1-14-18(16-6-8-27-23(10-16)30-22-7-9-28-24(31-22)34-3)12-29-15(2)19(14)13-35(32,33)21-5-4-17(25)11-20(21)26/h4-12H,13H2,1-3H3,(H,27,28,30,31).
What are the key properties of N-[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-4,6-dimethyl-3-pyridinyl]-2-pyridinyl]-2-methoxypyrimidin-4-amine?
N-[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-4,6-dimethyl-3-pyridinyl]-2-pyridinyl]-2-methoxypyrimidin-4-amine has a molecular weight of 497.53 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-4,6-dimethyl-3-pyridinyl]-2-pyridinyl]-2-methoxypyrimidin-4-amine is sourced from PubChem (CID 157398495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).