N-[2-[(2S)-2-[5-(3-aminoazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]acetamide;tert-butyl N-[1-[2-[(2S)-1-(2-acetamido-5-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]carbamate;deuterioethane;hydroperoxy-oxido-oxophosphanium;molecular hydrogen

C57H79N14O10P — CID 158574986

About N-[2-[(2S)-2-[5-(3-aminoazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]acetamide;tert-butyl N-[1-[2-[(2S)-1-(2-acetamido-5-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]carbamate;deuterioethane;hydroperoxy-oxido-oxophosphanium;molecular hydrogen

N-[2-[(2S)-2-[5-(3-aminoazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]acetamide;tert-butyl N-[1-[2-[(2S)-1-(2-acetamido-5-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]carbamate;deuterioethane;hydroperoxy-oxido-oxophosphanium;molecular hydrogen (PubChem CID 158574986) has the molecular formula C57H79N14O10P and a molecular weight of 1152.33 g/mol. Its IUPAC name is N-[2-[(2S)-2-[5-(3-aminoazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]acetamide;tert-butyl N-[1-[2-[(2S)-1-(2-acetamido-5-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]carbamate;deuterioethane;hydroperoxy-oxido-oxophosphanium;molecular hydrogen.

Molecular Properties

• Compound Name: N-[2-[(2S)-2-[5-(3-aminoazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]acetamide;tert-butyl N-[1-[2-[(2S)-1-(2-acetamido-5-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]carbamate;deuterioethane;hydroperoxy-oxido-oxophosphanium;molecular hydrogen
• PubChem CID: 158574986
• Molecular Formula: C57H79N14O10P
• Molecular Weight: 1152.33 g/mol
• Exact Mass: 1151.59
• IUPAC Name: N-[2-[(2S)-2-[5-(3-aminoazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]acetamide;tert-butyl N-[1-[2-[(2S)-1-(2-acetamido-5-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]carbamate;deuterioethane;hydroperoxy-oxido-oxophosphanium;molecular hydrogen
• SMILES: CC(=O)Nc1ccc(C)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CC(N)C3)c(C)cn2n1.CC(=O)Nc1ccc(C)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CC(NC(=O)OC(C)(C)C)C3)c(C)cn2n1.O=[P+]([O-])OO.[2H]CC.[H][H]
• InChI: InChI=1S/C30H39N7O4.C25H31N7O2.C2H6.HO4P.H2/c1-18-10-11-23(31-20(3)38)22(13-18)28(39)36-12-8-7-9-25(36)24-14-26-33-27(19(2)15-37(26)34-24)35-16-21(17-35)32-29(40)41-30(4,5)6;1-15-7-8-20(27-17(3)33)19(10-15)25(34)31-9-5-4-6-22(31)21-11-23-28-24(30-13-18(26)14-30)16(2)12-32(23)29-21;1-2;1-4-5(2)3;/h10-11,13-15,21,25H,7-9,12,16-17H2,1-6H3,(H,31,38)(H,32,40);7-8,10-12,18,22H,4-6,9,13-14,26H2,1-3H3,(H,27,33);1-2H3;1H;1H/t25-;22-;;;/m00.../s1/i;;1D
• InChIKey: HSNXIOWNJVOCGJ-PVRRTWGUSA-N
• XLogP: 7.97
• TPSA: 299.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1152.33
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-[5-(3-aminoazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]acetamide;tert-butyl N-[1-[2-[(2S)-1-(2-acetamido-5-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]carbamate;deuterioethane;hydroperoxy-oxido-oxophosphanium;molecular hydrogen?

The IUPAC name of N-[2-[(2S)-2-[5-(3-aminoazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]acetamide;tert-butyl N-[1-[2-[(2S)-1-(2-acetamido-5-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]carbamate;deuterioethane;hydroperoxy-oxido-oxophosphanium;molecular hydrogen (CID 158574986) is N-[2-[(2S)-2-[5-(3-aminoazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]acetamide;tert-butyl N-[1-[2-[(2S)-1-(2-acetamido-5-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]carbamate;deuterioethane;hydroperoxy-oxido-oxophosphanium;molecular hydrogen.

What is the SMILES notation for N-[2-[(2S)-2-[5-(3-aminoazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]acetamide;tert-butyl N-[1-[2-[(2S)-1-(2-acetamido-5-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]carbamate;deuterioethane;hydroperoxy-oxido-oxophosphanium;molecular hydrogen?

The canonical SMILES for N-[2-[(2S)-2-[5-(3-aminoazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]acetamide;tert-butyl N-[1-[2-[(2S)-1-(2-acetamido-5-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]carbamate;deuterioethane;hydroperoxy-oxido-oxophosphanium;molecular hydrogen is CC(=O)Nc1ccc(C)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CC(N)C3)c(C)cn2n1.CC(=O)Nc1ccc(C)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CC(NC(=O)OC(C)(C)C)C3)c(C)cn2n1.O=[P+]([O-])OO.[2H]CC.[H][H].

What is the InChIKey of N-[2-[(2S)-2-[5-(3-aminoazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]acetamide;tert-butyl N-[1-[2-[(2S)-1-(2-acetamido-5-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]carbamate;deuterioethane;hydroperoxy-oxido-oxophosphanium;molecular hydrogen?

The InChIKey is HSNXIOWNJVOCGJ-PVRRTWGUSA-N. The full InChI is InChI=1S/C30H39N7O4.C25H31N7O2.C2H6.HO4P.H2/c1-18-10-11-23(31-20(3)38)22(13-18)28(39)36-12-8-7-9-25(36)24-14-26-33-27(19(2)15-37(26)34-24)35-16-21(17-35)32-29(40)41-30(4,5)6;1-15-7-8-20(27-17(3)33)19(10-15)25(34)31-9-5-4-6-22(31)21-11-23-28-24(30-13-18(26)14-30)16(2)12-32(23)29-21;1-2;1-4-5(2)3;/h10-11,13-15,21,25H,7-9,12,16-17H2,1-6H3,(H,31,38)(H,32,40);7-8,10-12,18,22H,4-6,9,13-14,26H2,1-3H3,(H,27,33);1-2H3;1H;1H/t25-;22-;;;/m00.../s1/i;;1D;;.

What are the key properties of N-[2-[(2S)-2-[5-(3-aminoazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]acetamide;tert-butyl N-[1-[2-[(2S)-1-(2-acetamido-5-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]carbamate;deuterioethane;hydroperoxy-oxido-oxophosphanium;molecular hydrogen?

N-[2-[(2S)-2-[5-(3-aminoazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]acetamide;tert-butyl N-[1-[2-[(2S)-1-(2-acetamido-5-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]carbamate;deuterioethane;hydroperoxy-oxido-oxophosphanium;molecular hydrogen has a molecular weight of 1152.33 g/mol, XLogP of 7.97, 10 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S)-2-[5-(3-aminoazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]acetamide;tert-butyl N-[1-[2-[(2S)-1-(2-acetamido-5-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]carbamate;deuterioethane;hydroperoxy-oxido-oxophosphanium;molecular hydrogen is sourced from PubChem (CID 158574986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).