2-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-5-methylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopropane]-4-one

C21H26FN5O3S2 — CID 169025801

IUPAC2-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-5-methylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopropane]-4-one
SMILESCCS(=O)(=O)N1CCC(Nc2ncc(F)c(-c3cc4c(s3)C3(CC3)CN(C)C4=O)n2)CC1
InChIInChI=1S/C21H26FN5O3S2/c1-3-32(29,30)27-8-4-13(5-9-27)24-20-23-11-15(22)17(25-20)16-10-14-18(31-16)21(6-7-21)12-26(2)19(14)28/h10-11,13H,3-9,12H2,1-2H3,(H,23,24,25)
InChIKeyOIHDAXGFOJPDSY-UHFFFAOYSA-N
MW479.60 g/mol
LogP2.69
Rot. Bonds5

About 2-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-5-methylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopropane]-4-one

2-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-5-methylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopropane]-4-one (PubChem CID 169025801) has the molecular formula C21H26FN5O3S2 and a molecular weight of 479.60 g/mol. Its IUPAC name is 2-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-5-methylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopropane]-4-one.

Molecular Properties

Compound Name2-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-5-methylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopropane]-4-one
PubChem CID169025801
Molecular FormulaC21H26FN5O3S2
Molecular Weight479.60 g/mol
Exact Mass479.15
IUPAC Name2-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-5-methylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopropane]-4-one
SMILESCCS(=O)(=O)N1CCC(Nc2ncc(F)c(-c3cc4c(s3)C3(CC3)CN(C)C4=O)n2)CC1
InChIInChI=1S/C21H26FN5O3S2/c1-3-32(29,30)27-8-4-13(5-9-27)24-20-23-11-15(22)17(25-20)16-10-14-18(31-16)21(6-7-21)12-26(2)19(14)28/h10-11,13H,3-9,12H2,1-2H3,(H,23,24,25)
InChIKeyOIHDAXGFOJPDSY-UHFFFAOYSA-N
XLogP2.69
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-5-methylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopropane]-4-one with MolForge

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Related Compounds

5-methyl-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]spiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopropane]-4-one
CID 169025873
(9aR)-2-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-9a-methyl-6,7,8,9-tetrahydrothieno[2,3-a]indolizin-4-one
CID 168857283
2-[5-fluoro-2-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-methylspiro[6H-thieno[3,2-c]pyridine-7,3'-cyclohexane]-1',4-dione
CID 172683734
5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)-4-(2-propan-2-yl-1,3-thiazol-5-yl)pyrimidin-2-amine
CID 164588471
4-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 167193062
7-amino-8a-ethyl-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-thieno[2,3-a]pyrrolizin-4-one
CID 168857276
5'-methyl-2'-[2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]spiro[cyclopentane-1,6'-thieno[2,3-c]pyrrole]-4'-one
CID 169025839
2'-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-3'-methyl-5'-(trideuteriomethyl)spiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one
CID 169025886
5-methyl-2-[2-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]spiro[6H-thieno[3,2-c]pyridine-7,1'-cyclobutane]-4-one
CID 176734209
5-ethyl-2-[2-[[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]spiro[6H-thieno[3,2-c]pyridine-7,1'-cyclohexane]-4-one
CID 164540311
4-(2-cyclopropyl-4-methyl-1,3-thiazol-5-yl)-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 167193069
3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one
CID 171483365

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-5-methylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopropane]-4-one?
The IUPAC name of 2-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-5-methylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopropane]-4-one (CID 169025801) is 2-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-5-methylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopropane]-4-one.
What is the SMILES notation for 2-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-5-methylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopropane]-4-one?
The canonical SMILES for 2-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-5-methylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopropane]-4-one is CCS(=O)(=O)N1CCC(Nc2ncc(F)c(-c3cc4c(s3)C3(CC3)CN(C)C4=O)n2)CC1.
What is the InChIKey of 2-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-5-methylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopropane]-4-one?
The InChIKey is OIHDAXGFOJPDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O3S2/c1-3-32(29,30)27-8-4-13(5-9-27)24-20-23-11-15(22)17(25-20)16-10-14-18(31-16)21(6-7-21)12-26(2)19(14)28/h10-11,13H,3-9,12H2,1-2H3,(H,23,24,25).
What are the key properties of 2-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-5-methylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopropane]-4-one?
2-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-5-methylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopropane]-4-one has a molecular weight of 479.60 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-5-methylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopropane]-4-one is sourced from PubChem (CID 169025801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).