tert-butyl (3S)-3-[[4-[2-[4-[(S-benzyl-N-methylsulfonimidoyl)amino]-2,3-difluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C33H37F2N7O4S — CID 167358751

About tert-butyl (3S)-3-[[4-[2-[4-[(S-benzyl-N-methylsulfonimidoyl)amino]-2,3-difluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[4-[2-[4-[(S-benzyl-N-methylsulfonimidoyl)amino]-2,3-difluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 167358751) has the molecular formula C33H37F2N7O4S and a molecular weight of 665.77 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[2-[4-[(S-benzyl-N-methylsulfonimidoyl)amino]-2,3-difluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[4-[2-[4-[(S-benzyl-N-methylsulfonimidoyl)amino]-2,3-difluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 167358751
• Molecular Formula: C33H37F2N7O4S
• Molecular Weight: 665.77 g/mol
• Exact Mass: 665.26
• IUPAC Name: tert-butyl (3S)-3-[[4-[2-[4-[(S-benzyl-N-methylsulfonimidoyl)amino]-2,3-difluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: CN=S(=O)(Cc1ccccc1)Nc1ccc(Oc2ncccc2-c2ccnc(N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)n2)c(F)c1F
• InChI: InChI=1S/C33H37F2N7O4S/c1-33(2,3)46-32(43)42-19-9-12-23(20-42)39-31-38-18-16-25(40-31)24-13-8-17-37-30(24)45-27-15-14-26(28(34)29(27)35)41-47(44,36-4)21-22-10-6-5-7-11-22/h5-8,10-11,13-18,23H,9,12,19-21H2,1-4H3,(H,36,41,44)(H,38,39,40)/t23-,47?/m0/s1
• InChIKey: ZUSWAMKFQVBTNI-HJJDCETKSA-N
• XLogP: 7.05
• TPSA: 130.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.77
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[2-[4-[(S-benzyl-N-methylsulfonimidoyl)amino]-2,3-difluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[4-[2-[4-[(S-benzyl-N-methylsulfonimidoyl)amino]-2,3-difluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 167358751) is tert-butyl (3S)-3-[[4-[2-[4-[(S-benzyl-N-methylsulfonimidoyl)amino]-2,3-difluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[4-[2-[4-[(S-benzyl-N-methylsulfonimidoyl)amino]-2,3-difluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[4-[2-[4-[(S-benzyl-N-methylsulfonimidoyl)amino]-2,3-difluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is CN=S(=O)(Cc1ccccc1)Nc1ccc(Oc2ncccc2-c2ccnc(N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)n2)c(F)c1F.

What is the InChIKey of tert-butyl (3S)-3-[[4-[2-[4-[(S-benzyl-N-methylsulfonimidoyl)amino]-2,3-difluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is ZUSWAMKFQVBTNI-HJJDCETKSA-N. The full InChI is InChI=1S/C33H37F2N7O4S/c1-33(2,3)46-32(43)42-19-9-12-23(20-42)39-31-38-18-16-25(40-31)24-13-8-17-37-30(24)45-27-15-14-26(28(34)29(27)35)41-47(44,36-4)21-22-10-6-5-7-11-22/h5-8,10-11,13-18,23H,9,12,19-21H2,1-4H3,(H,36,41,44)(H,38,39,40)/t23-,47?/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[4-[2-[4-[(S-benzyl-N-methylsulfonimidoyl)amino]-2,3-difluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

tert-butyl (3S)-3-[[4-[2-[4-[(S-benzyl-N-methylsulfonimidoyl)amino]-2,3-difluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 665.77 g/mol, XLogP of 7.05, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[4-[2-[4-[(S-benzyl-N-methylsulfonimidoyl)amino]-2,3-difluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 167358751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).