N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(morpholin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide

C50H61Cl2N13O8S2 — CID 157400956

About N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(morpholin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide

N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(morpholin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide (PubChem CID 157400956) has the molecular formula C50H61Cl2N13O8S2 and a molecular weight of 1107.16 g/mol. Its IUPAC name is N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(morpholin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(morpholin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
• PubChem CID: 157400956
• Molecular Formula: C50H61Cl2N13O8S2
• Molecular Weight: 1107.16 g/mol
• Exact Mass: 1105.36
• IUPAC Name: N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(morpholin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CCC3)cc(CN3CCOCC3)n2n1.CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CCC3)cc(CO)n2n1
• InChI: InChI=1S/C27H34ClN7O4S.C23H27ClN6O4S/c1-40(37,38)31-22-7-6-19(28)15-21(22)27(36)34-10-3-2-5-24(34)23-17-26-29-25(33-8-4-9-33)16-20(35(26)30-23)18-32-11-13-39-14-12-32;1-35(33,34)27-18-7-6-15(24)11-17(18)23(32)29-10-3-2-5-20(29)19-13-22-25-21(28-8-4-9-28)12-16(14-31)30(22)26-19/h6-7,15-17,24,31H,2-5,8-14,18H2,1H3;6-7,11-13,20,27,31H,2-5,8-10,14H2,1H3/t24-;20-/m00/s1
• InChIKey: BNDROLNCLMHGJX-ZAJBSXPZSA-N
• XLogP: 5.99
• TPSA: 232.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1107.16
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(morpholin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?

The IUPAC name of N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(morpholin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide (CID 157400956) is N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(morpholin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide.

What is the SMILES notation for N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(morpholin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?

The canonical SMILES for N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(morpholin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CCC3)cc(CN3CCOCC3)n2n1.CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CCC3)cc(CO)n2n1.

What is the InChIKey of N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(morpholin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?

The InChIKey is BNDROLNCLMHGJX-ZAJBSXPZSA-N. The full InChI is InChI=1S/C27H34ClN7O4S.C23H27ClN6O4S/c1-40(37,38)31-22-7-6-19(28)15-21(22)27(36)34-10-3-2-5-24(34)23-17-26-29-25(33-8-4-9-33)16-20(35(26)30-23)18-32-11-13-39-14-12-32;1-35(33,34)27-18-7-6-15(24)11-17(18)23(32)29-10-3-2-5-20(29)19-13-22-25-21(28-8-4-9-28)12-16(14-31)30(22)26-19/h6-7,15-17,24,31H,2-5,8-14,18H2,1H3;6-7,11-13,20,27,31H,2-5,8-10,14H2,1H3/t24-;20-/m00/s1.

What are the key properties of N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(morpholin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?

N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(morpholin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide has a molecular weight of 1107.16 g/mol, XLogP of 5.99, 13 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(morpholin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide is sourced from PubChem (CID 157400956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).