1-[6-[[6-[(3-methylsulfonyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-2-(trifluoromethyl)-3-pyridinyl]ethanone

C18H15F3N6O3S — CID 172624421

IUPAC1-[6-[[6-[(3-methylsulfonyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-2-(trifluoromethyl)-3-pyridinyl]ethanone
SMILESCC(=O)c1ccc(Nc2cc(Nc3ncccc3S(C)(=O)=O)ncn2)nc1C(F)(F)F
InChIInChI=1S/C18H15F3N6O3S/c1-10(28)11-5-6-13(26-16(11)18(19,20)21)25-14-8-15(24-9-23-14)27-17-12(31(2,29)30)4-3-7-22-17/h3-9H,1-2H3,(H2,22,23,24,25,26,27)
InChIKeyFPADUDNSJGEISL-UHFFFAOYSA-N
MW452.42 g/mol
LogP3.38
Rot. Bonds6

About 1-[6-[[6-[(3-methylsulfonyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-2-(trifluoromethyl)-3-pyridinyl]ethanone

1-[6-[[6-[(3-methylsulfonyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-2-(trifluoromethyl)-3-pyridinyl]ethanone (PubChem CID 172624421) has the molecular formula C18H15F3N6O3S and a molecular weight of 452.42 g/mol. Its IUPAC name is 1-[6-[[6-[(3-methylsulfonyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-2-(trifluoromethyl)-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[6-[[6-[(3-methylsulfonyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-2-(trifluoromethyl)-3-pyridinyl]ethanone
PubChem CID172624421
Molecular FormulaC18H15F3N6O3S
Molecular Weight452.42 g/mol
Exact Mass452.09
IUPAC Name1-[6-[[6-[(3-methylsulfonyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-2-(trifluoromethyl)-3-pyridinyl]ethanone
SMILESCC(=O)c1ccc(Nc2cc(Nc3ncccc3S(C)(=O)=O)ncn2)nc1C(F)(F)F
InChIInChI=1S/C18H15F3N6O3S/c1-10(28)11-5-6-13(26-16(11)18(19,20)21)25-14-8-15(24-9-23-14)27-17-12(31(2,29)30)4-3-7-22-17/h3-9H,1-2H3,(H2,22,23,24,25,26,27)
InChIKeyFPADUDNSJGEISL-UHFFFAOYSA-N
XLogP3.38
TPSA126.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.42
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[6-[(3-methylsulfonyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-2-(trifluoromethyl)-3-pyridinyl]ethanone?
The IUPAC name of 1-[6-[[6-[(3-methylsulfonyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-2-(trifluoromethyl)-3-pyridinyl]ethanone (CID 172624421) is 1-[6-[[6-[(3-methylsulfonyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-2-(trifluoromethyl)-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[6-[[6-[(3-methylsulfonyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-2-(trifluoromethyl)-3-pyridinyl]ethanone?
The canonical SMILES for 1-[6-[[6-[(3-methylsulfonyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-2-(trifluoromethyl)-3-pyridinyl]ethanone is CC(=O)c1ccc(Nc2cc(Nc3ncccc3S(C)(=O)=O)ncn2)nc1C(F)(F)F.
What is the InChIKey of 1-[6-[[6-[(3-methylsulfonyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-2-(trifluoromethyl)-3-pyridinyl]ethanone?
The InChIKey is FPADUDNSJGEISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N6O3S/c1-10(28)11-5-6-13(26-16(11)18(19,20)21)25-14-8-15(24-9-23-14)27-17-12(31(2,29)30)4-3-7-22-17/h3-9H,1-2H3,(H2,22,23,24,25,26,27).
What are the key properties of 1-[6-[[6-[(3-methylsulfonyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-2-(trifluoromethyl)-3-pyridinyl]ethanone?
1-[6-[[6-[(3-methylsulfonyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-2-(trifluoromethyl)-3-pyridinyl]ethanone has a molecular weight of 452.42 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[6-[(3-methylsulfonyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-2-(trifluoromethyl)-3-pyridinyl]ethanone is sourced from PubChem (CID 172624421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).