(2R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide

C19H21FN10O4S — CID 134542410

IUPAC(2R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
SMILESCOc1ncnc(OC)c1-n1c(NS(=O)(=O)[C@H](C)Cc2ncc(F)cn2)nnc1-c1ccn(C)n1
InChIInChI=1S/C19H21FN10O4S/c1-11(7-14-21-8-12(20)9-22-14)35(31,32)28-19-26-25-16(13-5-6-29(2)27-13)30(19)15-17(33-3)23-10-24-18(15)34-4/h5-6,8-11H,7H2,1-4H3,(H,26,28)/t11-/m1/s1
InChIKeyOXYOIMWBSKKFPS-LLVKDONJSA-N
MW504.51 g/mol
LogP0.78
Rot. Bonds9

About (2R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide

(2R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide (PubChem CID 134542410) has the molecular formula C19H21FN10O4S and a molecular weight of 504.51 g/mol. Its IUPAC name is (2R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide.

Molecular Properties

Compound Name(2R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
PubChem CID134542410
Molecular FormulaC19H21FN10O4S
Molecular Weight504.51 g/mol
Exact Mass504.15
IUPAC Name(2R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
SMILESCOc1ncnc(OC)c1-n1c(NS(=O)(=O)[C@H](C)Cc2ncc(F)cn2)nnc1-c1ccn(C)n1
InChIInChI=1S/C19H21FN10O4S/c1-11(7-14-21-8-12(20)9-22-14)35(31,32)28-19-26-25-16(13-5-6-29(2)27-13)30(19)15-17(33-3)23-10-24-18(15)34-4/h5-6,8-11H,7H2,1-4H3,(H,26,28)/t11-/m1/s1
InChIKeyOXYOIMWBSKKFPS-LLVKDONJSA-N
XLogP0.78
TPSA164.72 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.51
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze (2R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide with MolForge

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Related Compounds

(2R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-phenyl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 134522343
5-[3-[[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine
CID 162173921
(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methyltriazol-4-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 134542140
N-[4-(2,6-dimethoxyphenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 134542125
N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
CID 134542364
N-[4-(2,6-dimethoxyphenyl)-5-(1,3-oxazol-4-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 134541987
(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 122701582
(2S)-N-[4-(2,6-dimethoxyphenyl)-5-pyrimidin-5-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 134541995
N-[4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 140771383
(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-hydroxypropane-2-sulfonamide
CID 134542554
N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
CID 134541489
(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-fluoro-2-pyridinyl)-1-hydroxypropane-2-sulfonamide
CID 134542540

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide?
The IUPAC name of (2R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide (CID 134542410) is (2R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide.
What is the SMILES notation for (2R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide?
The canonical SMILES for (2R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide is COc1ncnc(OC)c1-n1c(NS(=O)(=O)[C@H](C)Cc2ncc(F)cn2)nnc1-c1ccn(C)n1.
What is the InChIKey of (2R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide?
The InChIKey is OXYOIMWBSKKFPS-LLVKDONJSA-N. The full InChI is InChI=1S/C19H21FN10O4S/c1-11(7-14-21-8-12(20)9-22-14)35(31,32)28-19-26-25-16(13-5-6-29(2)27-13)30(19)15-17(33-3)23-10-24-18(15)34-4/h5-6,8-11H,7H2,1-4H3,(H,26,28)/t11-/m1/s1.
What are the key properties of (2R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide?
(2R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide has a molecular weight of 504.51 g/mol, XLogP of 0.78, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 134542410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).