6-[[(7S)-7-[3-(dimethylamino)azetidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione

C29H33F2N7O3S — CID 142402838

About 6-[[(7S)-7-[3-(dimethylamino)azetidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione

6-[[(7S)-7-[3-(dimethylamino)azetidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione (PubChem CID 142402838) has the molecular formula C29H33F2N7O3S and a molecular weight of 597.69 g/mol. Its IUPAC name is 6-[[(7S)-7-[3-(dimethylamino)azetidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione.

Molecular Properties

• Compound Name: 6-[[(7S)-7-[3-(dimethylamino)azetidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione
• PubChem CID: 142402838
• Molecular Formula: C29H33F2N7O3S
• Molecular Weight: 597.69 g/mol
• Exact Mass: 597.23
• IUPAC Name: 6-[[(7S)-7-[3-(dimethylamino)azetidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione
• SMILES: Cc1cc(Nc2ncnc3sc4c(c23)CC[C@H](C(=O)N2CC(N(C)C)C2)C4)c(=O)n2c1C(=O)NC21CCC(F)(F)CC1
• InChI: InChI=1S/C29H33F2N7O3S/c1-15-10-19(27(41)38-22(15)24(39)35-29(38)8-6-28(30,31)7-9-29)34-23-21-18-5-4-16(11-20(18)42-25(21)33-14-32-23)26(40)37-12-17(13-37)36(2)3/h10,14,16-17H,4-9,11-13H2,1-3H3,(H,35,39)(H,32,33,34)/t16-/m0/s1
• InChIKey: MCQFIGQWKKXQQJ-INIZCTEOSA-N
• XLogP: 3.39
• TPSA: 112.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.69
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[[(7S)-7-[3-(dimethylamino)azetidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione?

The IUPAC name of 6-[[(7S)-7-[3-(dimethylamino)azetidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione (CID 142402838) is 6-[[(7S)-7-[3-(dimethylamino)azetidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione.

What is the SMILES notation for 6-[[(7S)-7-[3-(dimethylamino)azetidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione?

The canonical SMILES for 6-[[(7S)-7-[3-(dimethylamino)azetidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione is Cc1cc(Nc2ncnc3sc4c(c23)CC[C@H](C(=O)N2CC(N(C)C)C2)C4)c(=O)n2c1C(=O)NC21CCC(F)(F)CC1.

What is the InChIKey of 6-[[(7S)-7-[3-(dimethylamino)azetidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione?

The InChIKey is MCQFIGQWKKXQQJ-INIZCTEOSA-N. The full InChI is InChI=1S/C29H33F2N7O3S/c1-15-10-19(27(41)38-22(15)24(39)35-29(38)8-6-28(30,31)7-9-29)34-23-21-18-5-4-16(11-20(18)42-25(21)33-14-32-23)26(40)37-12-17(13-37)36(2)3/h10,14,16-17H,4-9,11-13H2,1-3H3,(H,35,39)(H,32,33,34)/t16-/m0/s1.

What are the key properties of 6-[[(7S)-7-[3-(dimethylamino)azetidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione?

6-[[(7S)-7-[3-(dimethylamino)azetidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione has a molecular weight of 597.69 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(7S)-7-[3-(dimethylamino)azetidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione is sourced from PubChem (CID 142402838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).