(2R)-2-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-3-methyl-1-[4-(1-methylpyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]butan-1-one

C21H29N5O3S — CID 95802061

IUPAC(2R)-2-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-3-methyl-1-[4-(1-methylpyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]butan-1-one
SMILESCC(C)[C@@H](N[C@@H]1C=CS(=O)(=O)C1)C(=O)N1CCC(c2nn(C)c3ncccc23)CC1
InChIInChI=1S/C21H29N5O3S/c1-14(2)18(23-16-8-12-30(28,29)13-16)21(27)26-10-6-15(7-11-26)19-17-5-4-9-22-20(17)25(3)24-19/h4-5,8-9,12,14-16,18,23H,6-7,10-11,13H2,1-3H3/t16-,18-/m1/s1
InChIKeyXHIMYCXSZDYZJZ-SJLPKXTDSA-N
MW431.56 g/mol
LogP1.60
Rot. Bonds5

About (2R)-2-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-3-methyl-1-[4-(1-methylpyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]butan-1-one

(2R)-2-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-3-methyl-1-[4-(1-methylpyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]butan-1-one (PubChem CID 95802061) has the molecular formula C21H29N5O3S and a molecular weight of 431.56 g/mol. Its IUPAC name is (2R)-2-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-3-methyl-1-[4-(1-methylpyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2R)-2-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-3-methyl-1-[4-(1-methylpyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]butan-1-one
PubChem CID95802061
Molecular FormulaC21H29N5O3S
Molecular Weight431.56 g/mol
Exact Mass431.20
IUPAC Name(2R)-2-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-3-methyl-1-[4-(1-methylpyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]butan-1-one
SMILESCC(C)[C@@H](N[C@@H]1C=CS(=O)(=O)C1)C(=O)N1CCC(c2nn(C)c3ncccc23)CC1
InChIInChI=1S/C21H29N5O3S/c1-14(2)18(23-16-8-12-30(28,29)13-16)21(27)26-10-6-15(7-11-26)19-17-5-4-9-22-20(17)25(3)24-19/h4-5,8-9,12,14-16,18,23H,6-7,10-11,13H2,1-3H3/t16-,18-/m1/s1
InChIKeyXHIMYCXSZDYZJZ-SJLPKXTDSA-N
XLogP1.60
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-3-methyl-1-[4-(1-methylpyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]butan-1-one with MolForge

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Related Compounds

US10100058, Example 108
CID 134539513
US10100058, Example 4
CID 134539764
US10100058, Example 105
CID 134540034
US10100058, Example 228
CID 134540119
N-[6-(3,5-dimethylpyrazol-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide
CID 25110821
2-(3-(6-(5-(N-tert-Butylsulfamoyl)pyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ureido)-N,N-dimethylacetamide
CID 46202808
1-[4-[1-ethyl-4-[2-[(2-methylsulfonylethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea
CID 46237142
N-tert-Butyl-5-(2-(3-(2-oxo-2-(pyrrolidin-1-yl)ethyl)ureido)-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyridine-3-sulfonamide
CID 46871497
6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
CID 50943125
N-[5-methyl-6-(5-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]acetamide
CID 59477042
2-[[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamoylamino]-N-methylacetamide
CID 70692650
2-(4-{3-[8-(4-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-ylamino]-phenyl}-piperazin-1-yl)-acetamide
CID 59612370

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-3-methyl-1-[4-(1-methylpyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]butan-1-one?
The IUPAC name of (2R)-2-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-3-methyl-1-[4-(1-methylpyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]butan-1-one (CID 95802061) is (2R)-2-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-3-methyl-1-[4-(1-methylpyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for (2R)-2-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-3-methyl-1-[4-(1-methylpyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]butan-1-one?
The canonical SMILES for (2R)-2-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-3-methyl-1-[4-(1-methylpyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]butan-1-one is CC(C)[C@@H](N[C@@H]1C=CS(=O)(=O)C1)C(=O)N1CCC(c2nn(C)c3ncccc23)CC1.
What is the InChIKey of (2R)-2-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-3-methyl-1-[4-(1-methylpyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]butan-1-one?
The InChIKey is XHIMYCXSZDYZJZ-SJLPKXTDSA-N. The full InChI is InChI=1S/C21H29N5O3S/c1-14(2)18(23-16-8-12-30(28,29)13-16)21(27)26-10-6-15(7-11-26)19-17-5-4-9-22-20(17)25(3)24-19/h4-5,8-9,12,14-16,18,23H,6-7,10-11,13H2,1-3H3/t16-,18-/m1/s1.
What are the key properties of (2R)-2-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-3-methyl-1-[4-(1-methylpyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]butan-1-one?
(2R)-2-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-3-methyl-1-[4-(1-methylpyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]butan-1-one has a molecular weight of 431.56 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-3-methyl-1-[4-(1-methylpyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 95802061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).