6-[2-[6-(3-aminoazetidine-1-carbonyl)-1-methyl-2H-thieno[2,3-d]pyrimidin-4-yl]ethyl]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione

C26H30F2N6O3S — CID 162570394

IUPAC6-[2-[6-(3-aminoazetidine-1-carbonyl)-1-methyl-2H-thieno[2,3-d]pyrimidin-4-yl]ethyl]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione
SMILESCc1cc(CCC2=NCN(C)c3sc(C(=O)N4CC(N)C4)cc32)c(=O)n2c1C(=O)NC21CCC(F)(F)CC1
InChIInChI=1S/C26H30F2N6O3S/c1-14-9-15(22(36)34-20(14)21(35)31-26(34)7-5-25(27,28)6-8-26)3-4-18-17-10-19(23(37)33-11-16(29)12-33)38-24(17)32(2)13-30-18/h9-10,16H,3-8,11-13,29H2,1-2H3,(H,31,35)
InChIKeyVKXTYHTXKZDBCJ-UHFFFAOYSA-N
MW544.63 g/mol
LogP2.44
Rot. Bonds4

About 6-[2-[6-(3-aminoazetidine-1-carbonyl)-1-methyl-2H-thieno[2,3-d]pyrimidin-4-yl]ethyl]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione

6-[2-[6-(3-aminoazetidine-1-carbonyl)-1-methyl-2H-thieno[2,3-d]pyrimidin-4-yl]ethyl]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione (PubChem CID 162570394) has the molecular formula C26H30F2N6O3S and a molecular weight of 544.63 g/mol. Its IUPAC name is 6-[2-[6-(3-aminoazetidine-1-carbonyl)-1-methyl-2H-thieno[2,3-d]pyrimidin-4-yl]ethyl]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione.

Molecular Properties

Compound Name6-[2-[6-(3-aminoazetidine-1-carbonyl)-1-methyl-2H-thieno[2,3-d]pyrimidin-4-yl]ethyl]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione
PubChem CID162570394
Molecular FormulaC26H30F2N6O3S
Molecular Weight544.63 g/mol
Exact Mass544.21
IUPAC Name6-[2-[6-(3-aminoazetidine-1-carbonyl)-1-methyl-2H-thieno[2,3-d]pyrimidin-4-yl]ethyl]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione
SMILESCc1cc(CCC2=NCN(C)c3sc(C(=O)N4CC(N)C4)cc32)c(=O)n2c1C(=O)NC21CCC(F)(F)CC1
InChIInChI=1S/C26H30F2N6O3S/c1-14-9-15(22(36)34-20(14)21(35)31-26(34)7-5-25(27,28)6-8-26)3-4-18-17-10-19(23(37)33-11-16(29)12-33)38-24(17)32(2)13-30-18/h9-10,16H,3-8,11-13,29H2,1-2H3,(H,31,35)
InChIKeyVKXTYHTXKZDBCJ-UHFFFAOYSA-N
XLogP2.44
TPSA113.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.63
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[2-[6-(3-aminoazetidine-1-carbonyl)-1-methyl-2H-thieno[2,3-d]pyrimidin-4-yl]ethyl]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione with MolForge

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Related Compounds

5-(cyclohexylamino)-4-ethanimidoyl-N-[4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]phenyl]thiophene-2-carboxamide
CID 143163406
Cyclohexyl-[3-ethanimidoyl-5-[[4-(2-hydroxy-3-methyl-5-oxoimidazolidin-1-yl)cyclohexyl]carbamoyl]thiophen-2-yl]azanium
CID 163741719
5-(cyclohexylamino)-N-[(2R)-2-(2,5-dioxoimidazolidin-1-yl)propyl]-4-ethanimidoylthiophene-2-carboxamide
CID 163841171
5-(cyclohexylamino)-4-ethanimidoyl-N-[4-(2-hydroxy-3-methyl-5-oxoimidazolidin-1-yl)cyclohexyl]thiophene-2-carboxamide
CID 163741720

Frequently Asked Questions

What is the IUPAC name of 6-[2-[6-(3-aminoazetidine-1-carbonyl)-1-methyl-2H-thieno[2,3-d]pyrimidin-4-yl]ethyl]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione?
The IUPAC name of 6-[2-[6-(3-aminoazetidine-1-carbonyl)-1-methyl-2H-thieno[2,3-d]pyrimidin-4-yl]ethyl]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione (CID 162570394) is 6-[2-[6-(3-aminoazetidine-1-carbonyl)-1-methyl-2H-thieno[2,3-d]pyrimidin-4-yl]ethyl]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione.
What is the SMILES notation for 6-[2-[6-(3-aminoazetidine-1-carbonyl)-1-methyl-2H-thieno[2,3-d]pyrimidin-4-yl]ethyl]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione?
The canonical SMILES for 6-[2-[6-(3-aminoazetidine-1-carbonyl)-1-methyl-2H-thieno[2,3-d]pyrimidin-4-yl]ethyl]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione is Cc1cc(CCC2=NCN(C)c3sc(C(=O)N4CC(N)C4)cc32)c(=O)n2c1C(=O)NC21CCC(F)(F)CC1.
What is the InChIKey of 6-[2-[6-(3-aminoazetidine-1-carbonyl)-1-methyl-2H-thieno[2,3-d]pyrimidin-4-yl]ethyl]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione?
The InChIKey is VKXTYHTXKZDBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N6O3S/c1-14-9-15(22(36)34-20(14)21(35)31-26(34)7-5-25(27,28)6-8-26)3-4-18-17-10-19(23(37)33-11-16(29)12-33)38-24(17)32(2)13-30-18/h9-10,16H,3-8,11-13,29H2,1-2H3,(H,31,35).
What are the key properties of 6-[2-[6-(3-aminoazetidine-1-carbonyl)-1-methyl-2H-thieno[2,3-d]pyrimidin-4-yl]ethyl]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione?
6-[2-[6-(3-aminoazetidine-1-carbonyl)-1-methyl-2H-thieno[2,3-d]pyrimidin-4-yl]ethyl]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione has a molecular weight of 544.63 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[6-(3-aminoazetidine-1-carbonyl)-1-methyl-2H-thieno[2,3-d]pyrimidin-4-yl]ethyl]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione is sourced from PubChem (CID 162570394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).