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]-N-methylthieno[2,3-d]pyrimidine-6-carboxamide

C25H29F2N7O3S — CID 135259217

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]-N-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1cc(Nc2ncnc3sc(C(=O)N(C)CCN(C)C)cc23)c(=O)n2c1C(=O)NC21CCC(F)(F)CC1
InChIInChI=1S/C25H29F2N7O3S/c1-14-11-16(22(36)34-18(14)20(35)31-25(34)7-5-24(26,27)6-8-25)30-19-15-12-17(38-21(15)29-13-28-19)23(37)33(4)10-9-32(2)3/h11-13H,5-10H2,1-4H3,(H,31,35)(H,28,29,30)
InChIKeyGDROWJXDECLSSM-UHFFFAOYSA-N
MW545.62 g/mol
LogP3.14
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]-N-methylthieno[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]-N-methylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 135259217) has the molecular formula C25H29F2N7O3S and a molecular weight of 545.62 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]-N-methylthieno[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]-N-methylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID135259217
Molecular FormulaC25H29F2N7O3S
Molecular Weight545.62 g/mol
Exact Mass545.20
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]-N-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1cc(Nc2ncnc3sc(C(=O)N(C)CCN(C)C)cc23)c(=O)n2c1C(=O)NC21CCC(F)(F)CC1
InChIInChI=1S/C25H29F2N7O3S/c1-14-11-16(22(36)34-18(14)20(35)31-25(34)7-5-24(26,27)6-8-25)30-19-15-12-17(38-21(15)29-13-28-19)23(37)33(4)10-9-32(2)3/h11-13H,5-10H2,1-4H3,(H,31,35)(H,28,29,30)
InChIKeyGDROWJXDECLSSM-UHFFFAOYSA-N
XLogP3.14
TPSA112.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.62
LogP ≤ 53.14
H-Bond Donors ≤ 52
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]-N-methylthieno[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]-N-methylthieno[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]-N-methylthieno[2,3-d]pyrimidine-6-carboxamide (CID 135259217) 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]-N-methylthieno[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]-N-methylthieno[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]-N-methylthieno[2,3-d]pyrimidine-6-carboxamide is Cc1cc(Nc2ncnc3sc(C(=O)N(C)CCN(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]-N-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is GDROWJXDECLSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N7O3S/c1-14-11-16(22(36)34-18(14)20(35)31-25(34)7-5-24(26,27)6-8-25)30-19-15-12-17(38-21(15)29-13-28-19)23(37)33(4)10-9-32(2)3/h11-13H,5-10H2,1-4H3,(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]-N-methylthieno[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]-N-methylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 545.62 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 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]-N-methylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 135259217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).