tert-butyl 8,8-difluoro-2-[6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]-6-azaspiro[3.4]octane-6-carboxylate

C26H36F2N6O4S — CID 170686833

About tert-butyl 8,8-difluoro-2-[6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]-6-azaspiro[3.4]octane-6-carboxylate

tert-butyl 8,8-difluoro-2-[6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 170686833) has the molecular formula C26H36F2N6O4S and a molecular weight of 566.68 g/mol. Its IUPAC name is tert-butyl 8,8-difluoro-2-[6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8,8-difluoro-2-[6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]-6-azaspiro[3.4]octane-6-carboxylate
• PubChem CID: 170686833
• Molecular Formula: C26H36F2N6O4S
• Molecular Weight: 566.68 g/mol
• Exact Mass: 566.25
• IUPAC Name: tert-butyl 8,8-difluoro-2-[6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]-6-azaspiro[3.4]octane-6-carboxylate
• SMILES: Cc1cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2c(C2CC3(C2)CN(C(=O)OC(C)(C)C)CC3(F)F)n1
• InChI: InChI=1S/C26H36F2N6O4S/c1-16-10-17-13-29-22(31-19-6-8-34(9-7-19)39(5,36)37)32-20(17)21(30-16)18-11-25(12-18)14-33(15-26(25,27)28)23(35)38-24(2,3)4/h10,13,18-19H,6-9,11-12,14-15H2,1-5H3,(H,29,31,32)
• InChIKey: DHAMIGQHFNFLBJ-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 117.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.68
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8,8-difluoro-2-[6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]-6-azaspiro[3.4]octane-6-carboxylate?

The IUPAC name of tert-butyl 8,8-difluoro-2-[6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]-6-azaspiro[3.4]octane-6-carboxylate (CID 170686833) is tert-butyl 8,8-difluoro-2-[6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]-6-azaspiro[3.4]octane-6-carboxylate.

What is the SMILES notation for tert-butyl 8,8-difluoro-2-[6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]-6-azaspiro[3.4]octane-6-carboxylate?

The canonical SMILES for tert-butyl 8,8-difluoro-2-[6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]-6-azaspiro[3.4]octane-6-carboxylate is Cc1cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2c(C2CC3(C2)CN(C(=O)OC(C)(C)C)CC3(F)F)n1.

What is the InChIKey of tert-butyl 8,8-difluoro-2-[6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]-6-azaspiro[3.4]octane-6-carboxylate?

The InChIKey is DHAMIGQHFNFLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F2N6O4S/c1-16-10-17-13-29-22(31-19-6-8-34(9-7-19)39(5,36)37)32-20(17)21(30-16)18-11-25(12-18)14-33(15-26(25,27)28)23(35)38-24(2,3)4/h10,13,18-19H,6-9,11-12,14-15H2,1-5H3,(H,29,31,32).

What are the key properties of tert-butyl 8,8-difluoro-2-[6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]-6-azaspiro[3.4]octane-6-carboxylate?

tert-butyl 8,8-difluoro-2-[6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 566.68 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8,8-difluoro-2-[6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 170686833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).