4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

C24H27F2N7O3S — CID 135259000

IUPAC4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1cc(Nc2ncnc3sc(C(=O)NCCN(C)C)cc23)c(=O)n2c1C(=O)NC21CCC(F)(F)CC1
InChIInChI=1S/C24H27F2N7O3S/c1-13-10-15(22(36)33-17(13)20(35)31-24(33)6-4-23(25,26)5-7-24)30-18-14-11-16(37-21(14)29-12-28-18)19(34)27-8-9-32(2)3/h10-12H,4-9H2,1-3H3,(H,27,34)(H,31,35)(H,28,29,30)
InChIKeyWQSYFADZIMCZFZ-UHFFFAOYSA-N
MW531.59 g/mol
LogP2.80
Rot. Bonds6

About 4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 135259000) has the molecular formula C24H27F2N7O3S and a molecular weight of 531.59 g/mol. Its IUPAC name is 4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID135259000
Molecular FormulaC24H27F2N7O3S
Molecular Weight531.59 g/mol
Exact Mass531.19
IUPAC Name4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1cc(Nc2ncnc3sc(C(=O)NCCN(C)C)cc23)c(=O)n2c1C(=O)NC21CCC(F)(F)CC1
InChIInChI=1S/C24H27F2N7O3S/c1-13-10-15(22(36)33-17(13)20(35)31-24(33)6-4-23(25,26)5-7-24)30-18-14-11-16(37-21(14)29-12-28-18)19(34)27-8-9-32(2)3/h10-12H,4-9H2,1-3H3,(H,27,34)(H,31,35)(H,28,29,30)
InChIKeyWQSYFADZIMCZFZ-UHFFFAOYSA-N
XLogP2.80
TPSA121.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.59
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 135259000) is 4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide is Cc1cc(Nc2ncnc3sc(C(=O)NCCN(C)C)cc23)c(=O)n2c1C(=O)NC21CCC(F)(F)CC1.
What is the InChIKey of 4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is WQSYFADZIMCZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N7O3S/c1-13-10-15(22(36)33-17(13)20(35)31-24(33)6-4-23(25,26)5-7-24)30-18-14-11-16(37-21(14)29-12-28-18)19(34)27-8-9-32(2)3/h10-12H,4-9H2,1-3H3,(H,27,34)(H,31,35)(H,28,29,30).
What are the key properties of 4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?
4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 531.59 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 135259000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).