(2S)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide

C23H25FN8O4S — CID 122701816

IUPAC(2S)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
SMILESCNc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)Cc3ncc(F)cn3)n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C23H25FN8O4S/c1-14(11-20-26-12-15(24)13-27-20)37(33,34)31-23-30-29-22(16-7-5-10-19(25-2)28-16)32(23)21-17(35-3)8-6-9-18(21)36-4/h5-10,12-14H,11H2,1-4H3,(H,25,28)(H,30,31)/t14-/m0/s1
InChIKeyJMTFJSXOLLOTRQ-AWEZNQCLSA-N
MW528.57 g/mol
LogP2.69
Rot. Bonds10

About (2S)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide

(2S)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide (PubChem CID 122701816) has the molecular formula C23H25FN8O4S and a molecular weight of 528.57 g/mol. Its IUPAC name is (2S)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide.

Molecular Properties

Compound Name(2S)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
PubChem CID122701816
Molecular FormulaC23H25FN8O4S
Molecular Weight528.57 g/mol
Exact Mass528.17
IUPAC Name(2S)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
SMILESCNc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)Cc3ncc(F)cn3)n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C23H25FN8O4S/c1-14(11-20-26-12-15(24)13-27-20)37(33,34)31-23-30-29-22(16-7-5-10-19(25-2)28-16)32(23)21-17(35-3)8-6-9-18(21)36-4/h5-10,12-14H,11H2,1-4H3,(H,25,28)(H,30,31)/t14-/m0/s1
InChIKeyJMTFJSXOLLOTRQ-AWEZNQCLSA-N
XLogP2.69
TPSA146.04 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.57
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

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US10058550, Example 177.0
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US10058550, Example 805.0
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US10058550, Example 798.0
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US10058550, Example 348.0
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US10058550, Example 185.0
CID 122701505
US10058550, Example 207.0
CID 122701548

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide?
The IUPAC name of (2S)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide (CID 122701816) is (2S)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide.
What is the SMILES notation for (2S)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide?
The canonical SMILES for (2S)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide is CNc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)Cc3ncc(F)cn3)n2-c2c(OC)cccc2OC)n1.
What is the InChIKey of (2S)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide?
The InChIKey is JMTFJSXOLLOTRQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H25FN8O4S/c1-14(11-20-26-12-15(24)13-27-20)37(33,34)31-23-30-29-22(16-7-5-10-19(25-2)28-16)32(23)21-17(35-3)8-6-9-18(21)36-4/h5-10,12-14H,11H2,1-4H3,(H,25,28)(H,30,31)/t14-/m0/s1.
What are the key properties of (2S)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide?
(2S)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide has a molecular weight of 528.57 g/mol, XLogP of 2.69, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 122701816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).