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

C28H31FN6O2S — CID 172683734

IUPAC2-[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
SMILESCN1CCC(c2ccc(Nc3ncc(F)c(-c4cc5c(s4)C4(CCCC(=O)C4)CN(C)C5=O)n3)nc2)CC1
InChIInChI=1S/C28H31FN6O2S/c1-34-10-7-17(8-11-34)18-5-6-23(30-14-18)32-27-31-15-21(29)24(33-27)22-12-20-25(38-22)28(16-35(2)26(20)37)9-3-4-19(36)13-28/h5-6,12,14-15,17H,3-4,7-11,13,16H2,1-2H3,(H,30,31,32,33)
InChIKeyATEDKTRPFWBWPI-UHFFFAOYSA-N
MW534.66 g/mol
LogP4.76
Rot. Bonds4

About 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

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 (PubChem CID 172683734) has the molecular formula C28H31FN6O2S and a molecular weight of 534.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID172683734
Molecular FormulaC28H31FN6O2S
Molecular Weight534.66 g/mol
Exact Mass534.22
IUPAC Name2-[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
SMILESCN1CCC(c2ccc(Nc3ncc(F)c(-c4cc5c(s4)C4(CCCC(=O)C4)CN(C)C5=O)n3)nc2)CC1
InChIInChI=1S/C28H31FN6O2S/c1-34-10-7-17(8-11-34)18-5-6-23(30-14-18)32-27-31-15-21(29)24(33-27)22-12-20-25(38-22)28(16-35(2)26(20)37)9-3-4-19(36)13-28/h5-6,12,14-15,17H,3-4,7-11,13,16H2,1-2H3,(H,30,31,32,33)
InChIKeyATEDKTRPFWBWPI-UHFFFAOYSA-N
XLogP4.76
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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'-methyl-2'-[5-methyl-2-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]spiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one
CID 164540343
2-[5-fluoro-2-[[5-(1-methylpiperidin-3-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopropane]-4-one
CID 170551131
3'-chloro-2'-[5-fluoro-2-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5'-methylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one
CID 164928398
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
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
2'-[2-[[5-(2-ethyl-2-azaspiro[3.3]heptan-6-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3',5'-dimethylspiro[cyclopropane-2,6'-thieno[2,3-c]pyrrole]-1,4'-dione
CID 164540362
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
2-[5-fluoro-2-[[5-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclobutane]-4-one
CID 164928347
2'-[2-[[5-[1-[(E)-but-2-enyl]pyrrolidin-3-yl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3',5'-dimethylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one
CID 164928342
(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-[4-[(1-methylpiperidin-4-yl)methyl]piperidin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 155203413

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCC(c2ccc(Nc3ncc(F)c(-c4cc5c(s4)C4(CCCC(=O)C4)CN(C)C5=O)n3)nc2)CC1.
What is the InChIKey of 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?
The InChIKey is ATEDKTRPFWBWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O2S/c1-34-10-7-17(8-11-34)18-5-6-23(30-14-18)32-27-31-15-21(29)24(33-27)22-12-20-25(38-22)28(16-35(2)26(20)37)9-3-4-19(36)13-28/h5-6,12,14-15,17H,3-4,7-11,13,16H2,1-2H3,(H,30,31,32,33).
What are the key properties of 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?
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 has a molecular weight of 534.66 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172683734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).