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]azetidine-3-carbonitrile

C24H21F2N7O3S — CID 142402595

IUPAC1-[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]azetidine-3-carbonitrile
SMILESCc1cc(Nc2ncnc3sc(C(=O)N4CC(C#N)C4)cc23)c(=O)n2c1C(=O)NC21CCC(F)(F)CC1
InChIInChI=1S/C24H21F2N7O3S/c1-12-6-15(21(35)33-17(12)19(34)31-24(33)4-2-23(25,26)3-5-24)30-18-14-7-16(37-20(14)29-11-28-18)22(36)32-9-13(8-27)10-32/h6-7,11,13H,2-5,9-10H2,1H3,(H,31,34)(H,28,29,30)
InChIKeyMMYMKUWKANSXDQ-UHFFFAOYSA-N
MW525.54 g/mol
LogP3.11
Rot. Bonds3

About 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]azetidine-3-carbonitrile

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]azetidine-3-carbonitrile (PubChem CID 142402595) has the molecular formula C24H21F2N7O3S and a molecular weight of 525.54 g/mol. Its IUPAC name is 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]azetidine-3-carbonitrile.

Molecular Properties

Compound Name1-[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]azetidine-3-carbonitrile
PubChem CID142402595
Molecular FormulaC24H21F2N7O3S
Molecular Weight525.54 g/mol
Exact Mass525.14
IUPAC Name1-[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]azetidine-3-carbonitrile
SMILESCc1cc(Nc2ncnc3sc(C(=O)N4CC(C#N)C4)cc23)c(=O)n2c1C(=O)NC21CCC(F)(F)CC1
InChIInChI=1S/C24H21F2N7O3S/c1-12-6-15(21(35)33-17(12)19(34)31-24(33)4-2-23(25,26)3-5-24)30-18-14-7-16(37-20(14)29-11-28-18)22(36)32-9-13(8-27)10-32/h6-7,11,13H,2-5,9-10H2,1H3,(H,31,34)(H,28,29,30)
InChIKeyMMYMKUWKANSXDQ-UHFFFAOYSA-N
XLogP3.11
TPSA133.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.54
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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]azetidine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]azetidine-3-carbonitrile?
The IUPAC name of 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]azetidine-3-carbonitrile (CID 142402595) is 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]azetidine-3-carbonitrile.
What is the SMILES notation for 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]azetidine-3-carbonitrile?
The canonical SMILES for 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]azetidine-3-carbonitrile is Cc1cc(Nc2ncnc3sc(C(=O)N4CC(C#N)C4)cc23)c(=O)n2c1C(=O)NC21CCC(F)(F)CC1.
What is the InChIKey of 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]azetidine-3-carbonitrile?
The InChIKey is MMYMKUWKANSXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N7O3S/c1-12-6-15(21(35)33-17(12)19(34)31-24(33)4-2-23(25,26)3-5-24)30-18-14-7-16(37-20(14)29-11-28-18)22(36)32-9-13(8-27)10-32/h6-7,11,13H,2-5,9-10H2,1H3,(H,31,34)(H,28,29,30).
What are the key properties of 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]azetidine-3-carbonitrile?
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]azetidine-3-carbonitrile has a molecular weight of 525.54 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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]azetidine-3-carbonitrile is sourced from PubChem (CID 142402595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).