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

C25H28F3N7O4S — CID 142402547

IUPACN-[2-(dimethylamino)ethyl]-4-[[1'-hydroxy-8-methyl-1,5-dioxo-1'-(trifluoromethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-cyclohexane]-6-yl]amino]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1cc(Nc2ncnc3sc(C(=O)NCCN(C)C)cc23)c(=O)n2c1C(=O)NC21CCC(O)(C(F)(F)F)CC1
InChIInChI=1S/C25H28F3N7O4S/c1-13-10-15(32-18-14-11-16(40-21(14)31-12-30-18)19(36)29-8-9-34(2)3)22(38)35-17(13)20(37)33-24(35)6-4-23(39,5-7-24)25(26,27)28/h10-12,39H,4-9H2,1-3H3,(H,29,36)(H,33,37)(H,30,31,32)
InChIKeyDNZVROGIPVKCCJ-UHFFFAOYSA-N
MW579.61 g/mol
LogP2.46
Rot. Bonds6

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

N-[2-(dimethylamino)ethyl]-4-[[1'-hydroxy-8-methyl-1,5-dioxo-1'-(trifluoromethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-cyclohexane]-6-yl]amino]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 142402547) has the molecular formula C25H28F3N7O4S and a molecular weight of 579.61 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[[1'-hydroxy-8-methyl-1,5-dioxo-1'-(trifluoromethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-cyclohexane]-6-yl]amino]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-[[1'-hydroxy-8-methyl-1,5-dioxo-1'-(trifluoromethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-cyclohexane]-6-yl]amino]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID142402547
Molecular FormulaC25H28F3N7O4S
Molecular Weight579.61 g/mol
Exact Mass579.19
IUPAC NameN-[2-(dimethylamino)ethyl]-4-[[1'-hydroxy-8-methyl-1,5-dioxo-1'-(trifluoromethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-cyclohexane]-6-yl]amino]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1cc(Nc2ncnc3sc(C(=O)NCCN(C)C)cc23)c(=O)n2c1C(=O)NC21CCC(O)(C(F)(F)F)CC1
InChIInChI=1S/C25H28F3N7O4S/c1-13-10-15(32-18-14-11-16(40-21(14)31-12-30-18)19(36)29-8-9-34(2)3)22(38)35-17(13)20(37)33-24(35)6-4-23(39,5-7-24)25(26,27)28/h10-12,39H,4-9H2,1-3H3,(H,29,36)(H,33,37)(H,30,31,32)
InChIKeyDNZVROGIPVKCCJ-UHFFFAOYSA-N
XLogP2.46
TPSA141.48 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.61
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-[[1'-hydroxy-8-methyl-1,5-dioxo-1'-(trifluoromethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-cyclohexane]-6-yl]amino]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[[1'-hydroxy-8-methyl-1,5-dioxo-1'-(trifluoromethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-cyclohexane]-6-yl]amino]thieno[2,3-d]pyrimidine-6-carboxamide (CID 142402547) is N-[2-(dimethylamino)ethyl]-4-[[1'-hydroxy-8-methyl-1,5-dioxo-1'-(trifluoromethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-cyclohexane]-6-yl]amino]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-[[1'-hydroxy-8-methyl-1,5-dioxo-1'-(trifluoromethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-cyclohexane]-6-yl]amino]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[[1'-hydroxy-8-methyl-1,5-dioxo-1'-(trifluoromethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-cyclohexane]-6-yl]amino]thieno[2,3-d]pyrimidine-6-carboxamide is Cc1cc(Nc2ncnc3sc(C(=O)NCCN(C)C)cc23)c(=O)n2c1C(=O)NC21CCC(O)(C(F)(F)F)CC1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-[[1'-hydroxy-8-methyl-1,5-dioxo-1'-(trifluoromethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-cyclohexane]-6-yl]amino]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is DNZVROGIPVKCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O4S/c1-13-10-15(32-18-14-11-16(40-21(14)31-12-30-18)19(36)29-8-9-34(2)3)22(38)35-17(13)20(37)33-24(35)6-4-23(39,5-7-24)25(26,27)28/h10-12,39H,4-9H2,1-3H3,(H,29,36)(H,33,37)(H,30,31,32).
What are the key properties of N-[2-(dimethylamino)ethyl]-4-[[1'-hydroxy-8-methyl-1,5-dioxo-1'-(trifluoromethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-cyclohexane]-6-yl]amino]thieno[2,3-d]pyrimidine-6-carboxamide?
N-[2-(dimethylamino)ethyl]-4-[[1'-hydroxy-8-methyl-1,5-dioxo-1'-(trifluoromethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-cyclohexane]-6-yl]amino]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 579.61 g/mol, XLogP of 2.46, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-[[1'-hydroxy-8-methyl-1,5-dioxo-1'-(trifluoromethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-cyclohexane]-6-yl]amino]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 142402547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).