tert-butyl N-[1-[4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]thieno[2,3-d]pyrimidine-6-carbonyl]azetidin-3-yl]carbamate

C28H31F2N7O5S — CID 135259218

IUPACtert-butyl N-[1-[4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]thieno[2,3-d]pyrimidine-6-carbonyl]azetidin-3-yl]carbamate
SMILESCc1cc(Nc2ncnc3sc(C(=O)N4CC(NC(=O)OC(C)(C)C)C4)cc23)c(=O)n2c1C(=O)NC21CCC(F)(F)CC1
InChIInChI=1S/C28H31F2N7O5S/c1-14-9-17(23(39)37-19(14)21(38)35-28(37)7-5-27(29,30)6-8-28)34-20-16-10-18(43-22(16)32-13-31-20)24(40)36-11-15(12-36)33-25(41)42-26(2,3)4/h9-10,13,15H,5-8,11-12H2,1-4H3,(H,33,41)(H,35,38)(H,31,32,34)
InChIKeyATUWLKDJACRYFK-UHFFFAOYSA-N
MW615.66 g/mol
LogP3.86
Rot. Bonds4

About tert-butyl N-[1-[4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]thieno[2,3-d]pyrimidine-6-carbonyl]azetidin-3-yl]carbamate

tert-butyl N-[1-[4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]thieno[2,3-d]pyrimidine-6-carbonyl]azetidin-3-yl]carbamate (PubChem CID 135259218) has the molecular formula C28H31F2N7O5S and a molecular weight of 615.66 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]thieno[2,3-d]pyrimidine-6-carbonyl]azetidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]thieno[2,3-d]pyrimidine-6-carbonyl]azetidin-3-yl]carbamate
PubChem CID135259218
Molecular FormulaC28H31F2N7O5S
Molecular Weight615.66 g/mol
Exact Mass615.21
IUPAC Nametert-butyl N-[1-[4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]thieno[2,3-d]pyrimidine-6-carbonyl]azetidin-3-yl]carbamate
SMILESCc1cc(Nc2ncnc3sc(C(=O)N4CC(NC(=O)OC(C)(C)C)C4)cc23)c(=O)n2c1C(=O)NC21CCC(F)(F)CC1
InChIInChI=1S/C28H31F2N7O5S/c1-14-9-17(23(39)37-19(14)21(38)35-28(37)7-5-27(29,30)6-8-28)34-20-16-10-18(43-22(16)32-13-31-20)24(40)36-11-15(12-36)33-25(41)42-26(2,3)4/h9-10,13,15H,5-8,11-12H2,1-4H3,(H,33,41)(H,35,38)(H,31,32,34)
InChIKeyATUWLKDJACRYFK-UHFFFAOYSA-N
XLogP3.86
TPSA147.55 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.66
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[1-[4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]thieno[2,3-d]pyrimidine-6-carbonyl]azetidin-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]thieno[2,3-d]pyrimidine-6-carbonyl]azetidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]thieno[2,3-d]pyrimidine-6-carbonyl]azetidin-3-yl]carbamate (CID 135259218) is tert-butyl N-[1-[4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]thieno[2,3-d]pyrimidine-6-carbonyl]azetidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]thieno[2,3-d]pyrimidine-6-carbonyl]azetidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]thieno[2,3-d]pyrimidine-6-carbonyl]azetidin-3-yl]carbamate is Cc1cc(Nc2ncnc3sc(C(=O)N4CC(NC(=O)OC(C)(C)C)C4)cc23)c(=O)n2c1C(=O)NC21CCC(F)(F)CC1.
What is the InChIKey of tert-butyl N-[1-[4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]thieno[2,3-d]pyrimidine-6-carbonyl]azetidin-3-yl]carbamate?
The InChIKey is ATUWLKDJACRYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N7O5S/c1-14-9-17(23(39)37-19(14)21(38)35-28(37)7-5-27(29,30)6-8-28)34-20-16-10-18(43-22(16)32-13-31-20)24(40)36-11-15(12-36)33-25(41)42-26(2,3)4/h9-10,13,15H,5-8,11-12H2,1-4H3,(H,33,41)(H,35,38)(H,31,32,34).
What are the key properties of tert-butyl N-[1-[4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]thieno[2,3-d]pyrimidine-6-carbonyl]azetidin-3-yl]carbamate?
tert-butyl N-[1-[4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]thieno[2,3-d]pyrimidine-6-carbonyl]azetidin-3-yl]carbamate has a molecular weight of 615.66 g/mol, XLogP of 3.86, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]thieno[2,3-d]pyrimidine-6-carbonyl]azetidin-3-yl]carbamate is sourced from PubChem (CID 135259218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).