tert-butyl 4-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-5-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate

C31H40ClN7O5S — CID 58029531

About tert-butyl 4-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-5-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate

tert-butyl 4-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-5-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate (PubChem CID 58029531) has the molecular formula C31H40ClN7O5S and a molecular weight of 658.23 g/mol. Its IUPAC name is tert-butyl 4-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-5-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-5-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate
• PubChem CID: 58029531
• Molecular Formula: C31H40ClN7O5S
• Molecular Weight: 658.23 g/mol
• Exact Mass: 657.25
• IUPAC Name: tert-butyl 4-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-5-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2cc(C3CC3)nc3cc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)nn23)CC1
• InChI: InChI=1S/C31H40ClN7O5S/c1-31(2,3)44-30(41)37-15-13-36(14-16-37)28-19-24(20-8-9-20)33-27-18-25(34-39(27)28)26-7-5-6-12-38(26)29(40)22-17-21(32)10-11-23(22)35-45(4,42)43/h10-11,17-20,26,35H,5-9,12-16H2,1-4H3/t26-/m0/s1
• InChIKey: ZUPCXNIKJOXFGC-SANMLTNESA-N
• XLogP: 5.06
• TPSA: 129.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.23
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-5-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-5-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate (CID 58029531) is tert-butyl 4-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-5-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-5-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-5-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(C3CC3)nc3cc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)nn23)CC1.

What is the InChIKey of tert-butyl 4-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-5-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate?

The InChIKey is ZUPCXNIKJOXFGC-SANMLTNESA-N. The full InChI is InChI=1S/C31H40ClN7O5S/c1-31(2,3)44-30(41)37-15-13-36(14-16-37)28-19-24(20-8-9-20)33-27-18-25(34-39(27)28)26-7-5-6-12-38(26)29(40)22-17-21(32)10-11-23(22)35-45(4,42)43/h10-11,17-20,26,35H,5-9,12-16H2,1-4H3/t26-/m0/s1.

What are the key properties of tert-butyl 4-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-5-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate?

tert-butyl 4-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-5-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate has a molecular weight of 658.23 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-5-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate is sourced from PubChem (CID 58029531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).