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

C27H31F2N7O3S — CID 135259223

About 6-[[6-[4-(dimethylamino)piperidine-1-carbonyl]thieno[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-[[6-[4-(dimethylamino)piperidine-1-carbonyl]thieno[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 135259223) has the molecular formula C27H31F2N7O3S and a molecular weight of 571.65 g/mol. Its IUPAC name is 6-[[6-[4-(dimethylamino)piperidine-1-carbonyl]thieno[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-[[6-[4-(dimethylamino)piperidine-1-carbonyl]thieno[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: 135259223
• Molecular Formula: C27H31F2N7O3S
• Molecular Weight: 571.65 g/mol
• Exact Mass: 571.22
• IUPAC Name: 6-[[6-[4-(dimethylamino)piperidine-1-carbonyl]thieno[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(Nc2ncnc3sc(C(=O)N4CCC(N(C)C)CC4)cc23)c(=O)n2c1C(=O)NC21CCC(F)(F)CC1
• InChI: InChI=1S/C27H31F2N7O3S/c1-15-12-18(24(38)36-20(15)22(37)33-27(36)8-6-26(28,29)7-9-27)32-21-17-13-19(40-23(17)31-14-30-21)25(39)35-10-4-16(5-11-35)34(2)3/h12-14,16H,4-11H2,1-3H3,(H,33,37)(H,30,31,32)
• InChIKey: QLDHZRFKKLGNHK-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 112.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.65
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[[6-[4-(dimethylamino)piperidine-1-carbonyl]thieno[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-[[6-[4-(dimethylamino)piperidine-1-carbonyl]thieno[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 135259223) is 6-[[6-[4-(dimethylamino)piperidine-1-carbonyl]thieno[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-[[6-[4-(dimethylamino)piperidine-1-carbonyl]thieno[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-[[6-[4-(dimethylamino)piperidine-1-carbonyl]thieno[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(Nc2ncnc3sc(C(=O)N4CCC(N(C)C)CC4)cc23)c(=O)n2c1C(=O)NC21CCC(F)(F)CC1.

What is the InChIKey of 6-[[6-[4-(dimethylamino)piperidine-1-carbonyl]thieno[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 QLDHZRFKKLGNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N7O3S/c1-15-12-18(24(38)36-20(15)22(37)33-27(36)8-6-26(28,29)7-9-27)32-21-17-13-19(40-23(17)31-14-30-21)25(39)35-10-4-16(5-11-35)34(2)3/h12-14,16H,4-11H2,1-3H3,(H,33,37)(H,30,31,32).

What are the key properties of 6-[[6-[4-(dimethylamino)piperidine-1-carbonyl]thieno[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-[[6-[4-(dimethylamino)piperidine-1-carbonyl]thieno[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 571.65 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[6-[4-(dimethylamino)piperidine-1-carbonyl]thieno[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 135259223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).