tert-butyl (3S,5S)-3-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate

C31H34ClFN6O4S — CID 165074588

About tert-butyl (3S,5S)-3-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate

tert-butyl (3S,5S)-3-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate (PubChem CID 165074588) has the molecular formula C31H34ClFN6O4S and a molecular weight of 641.17 g/mol. Its IUPAC name is tert-butyl (3S,5S)-3-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,5S)-3-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate
• PubChem CID: 165074588
• Molecular Formula: C31H34ClFN6O4S
• Molecular Weight: 641.17 g/mol
• Exact Mass: 640.20
• IUPAC Name: tert-butyl (3S,5S)-3-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate
• SMILES: Cc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(C)c2nc(N[C@H]3C[C@H](F)CN(C(=O)OC(C)(C)C)C3)ncc2n1
• InChI: InChI=1S/C31H34ClFN6O4S/c1-18-12-25(23-11-10-21(35-19(23)2)17-44(41,42)27-9-7-6-8-24(27)32)37-26-14-34-29(38-28(18)26)36-22-13-20(33)15-39(16-22)30(40)43-31(3,4)5/h6-12,14,20,22H,13,15-17H2,1-5H3,(H,34,36,38)/t20-,22-/m0/s1
• InChIKey: UCEASKNPJJPANX-UNMCSNQZSA-N
• XLogP: 6.09
• TPSA: 127.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.17
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5S)-3-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S,5S)-3-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate (CID 165074588) is tert-butyl (3S,5S)-3-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S,5S)-3-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S,5S)-3-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate is Cc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(C)c2nc(N[C@H]3C[C@H](F)CN(C(=O)OC(C)(C)C)C3)ncc2n1.

What is the InChIKey of tert-butyl (3S,5S)-3-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate?

The InChIKey is UCEASKNPJJPANX-UNMCSNQZSA-N. The full InChI is InChI=1S/C31H34ClFN6O4S/c1-18-12-25(23-11-10-21(35-19(23)2)17-44(41,42)27-9-7-6-8-24(27)32)37-26-14-34-29(38-28(18)26)36-22-13-20(33)15-39(16-22)30(40)43-31(3,4)5/h6-12,14,20,22H,13,15-17H2,1-5H3,(H,34,36,38)/t20-,22-/m0/s1.

What are the key properties of tert-butyl (3S,5S)-3-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate?

tert-butyl (3S,5S)-3-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate has a molecular weight of 641.17 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,5S)-3-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 165074588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).