4',4'-difluoro-8-methyl-6-[[6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]thieno[2,3-d]pyrimidin-4-yl]amino]spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione

C25H24F2N6O4S — CID 142402570

IUPAC4',4'-difluoro-8-methyl-6-[[6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]thieno[2,3-d]pyrimidin-4-yl]amino]spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione
SMILESCc1cc(Nc2ncnc3sc(C(=O)N4C[C@H]5C[C@@H]4CO5)cc23)c(=O)n2c1C(=O)NC21CCC(F)(F)CC1
InChIInChI=1S/C25H24F2N6O4S/c1-12-6-16(22(35)33-18(12)20(34)31-25(33)4-2-24(26,27)3-5-25)30-19-15-8-17(38-21(15)29-11-28-19)23(36)32-9-14-7-13(32)10-37-14/h6,8,11,13-14H,2-5,7,9-10H2,1H3,(H,31,34)(H,28,29,30)/t13-,14-/m1/s1
InChIKeyCXXWJVKJTNDKBR-ZIAGYGMSSA-N
MW542.57 g/mol
LogP3.12
Rot. Bonds3

About 4',4'-difluoro-8-methyl-6-[[6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]thieno[2,3-d]pyrimidin-4-yl]amino]spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione

4',4'-difluoro-8-methyl-6-[[6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]thieno[2,3-d]pyrimidin-4-yl]amino]spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione (PubChem CID 142402570) has the molecular formula C25H24F2N6O4S and a molecular weight of 542.57 g/mol. Its IUPAC name is 4',4'-difluoro-8-methyl-6-[[6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]thieno[2,3-d]pyrimidin-4-yl]amino]spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione.

Molecular Properties

Compound Name4',4'-difluoro-8-methyl-6-[[6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]thieno[2,3-d]pyrimidin-4-yl]amino]spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione
PubChem CID142402570
Molecular FormulaC25H24F2N6O4S
Molecular Weight542.57 g/mol
Exact Mass542.15
IUPAC Name4',4'-difluoro-8-methyl-6-[[6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]thieno[2,3-d]pyrimidin-4-yl]amino]spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione
SMILESCc1cc(Nc2ncnc3sc(C(=O)N4C[C@H]5C[C@@H]4CO5)cc23)c(=O)n2c1C(=O)NC21CCC(F)(F)CC1
InChIInChI=1S/C25H24F2N6O4S/c1-12-6-16(22(35)33-18(12)20(34)31-25(33)4-2-24(26,27)3-5-25)30-19-15-8-17(38-21(15)29-11-28-19)23(36)32-9-14-7-13(32)10-37-14/h6,8,11,13-14H,2-5,7,9-10H2,1H3,(H,31,34)(H,28,29,30)/t13-,14-/m1/s1
InChIKeyCXXWJVKJTNDKBR-ZIAGYGMSSA-N
XLogP3.12
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.57
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4',4'-difluoro-8-methyl-6-[[6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]thieno[2,3-d]pyrimidin-4-yl]amino]spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione with MolForge

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Related Compounds

CID 135259000
CID 135259000
CID 135259217
CID 135259217
CID 135259218
CID 135259218
CID 135259223
CID 135259223
CID 135259225
CID 135259225
CID 142402547
CID 142402547
CID 142402595
CID 142402595
CID 146257731
CID 146257731
CID 135259176
CID 135259176
CID 4337400
CID 4337400
CID 135240038
CID 135240038
CID 135240051
CID 135240051

Frequently Asked Questions

What is the IUPAC name of 4',4'-difluoro-8-methyl-6-[[6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]thieno[2,3-d]pyrimidin-4-yl]amino]spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione?
The IUPAC name of 4',4'-difluoro-8-methyl-6-[[6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]thieno[2,3-d]pyrimidin-4-yl]amino]spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione (CID 142402570) is 4',4'-difluoro-8-methyl-6-[[6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]thieno[2,3-d]pyrimidin-4-yl]amino]spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione.
What is the SMILES notation for 4',4'-difluoro-8-methyl-6-[[6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]thieno[2,3-d]pyrimidin-4-yl]amino]spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione?
The canonical SMILES for 4',4'-difluoro-8-methyl-6-[[6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]thieno[2,3-d]pyrimidin-4-yl]amino]spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione is Cc1cc(Nc2ncnc3sc(C(=O)N4C[C@H]5C[C@@H]4CO5)cc23)c(=O)n2c1C(=O)NC21CCC(F)(F)CC1.
What is the InChIKey of 4',4'-difluoro-8-methyl-6-[[6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]thieno[2,3-d]pyrimidin-4-yl]amino]spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione?
The InChIKey is CXXWJVKJTNDKBR-ZIAGYGMSSA-N. The full InChI is InChI=1S/C25H24F2N6O4S/c1-12-6-16(22(35)33-18(12)20(34)31-25(33)4-2-24(26,27)3-5-25)30-19-15-8-17(38-21(15)29-11-28-19)23(36)32-9-14-7-13(32)10-37-14/h6,8,11,13-14H,2-5,7,9-10H2,1H3,(H,31,34)(H,28,29,30)/t13-,14-/m1/s1.
What are the key properties of 4',4'-difluoro-8-methyl-6-[[6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]thieno[2,3-d]pyrimidin-4-yl]amino]spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione?
4',4'-difluoro-8-methyl-6-[[6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]thieno[2,3-d]pyrimidin-4-yl]amino]spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione has a molecular weight of 542.57 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4',4'-difluoro-8-methyl-6-[[6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]thieno[2,3-d]pyrimidin-4-yl]amino]spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione is sourced from PubChem (CID 142402570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).