N-[[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methyl]methanesulfonamide;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(azidomethyl)-5-chlorophenyl]methanone

C49H60Cl2N16O4S — CID 159735176

About N-[[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methyl]methanesulfonamide;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(azidomethyl)-5-chlorophenyl]methanone

N-[[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methyl]methanesulfonamide;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(azidomethyl)-5-chlorophenyl]methanone (PubChem CID 159735176) has the molecular formula C49H60Cl2N16O4S and a molecular weight of 1040.10 g/mol. Its IUPAC name is N-[[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methyl]methanesulfonamide;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(azidomethyl)-5-chlorophenyl]methanone.

Molecular Properties

• Compound Name: N-[[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methyl]methanesulfonamide;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(azidomethyl)-5-chlorophenyl]methanone
• PubChem CID: 159735176
• Molecular Formula: C49H60Cl2N16O4S
• Molecular Weight: 1040.10 g/mol
• Exact Mass: 1038.41
• IUPAC Name: N-[[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methyl]methanesulfonamide;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(azidomethyl)-5-chlorophenyl]methanone
• SMILES: Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3CN=[N+]=[N-])cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3CNS(C)(=O)=O)cc2nc1N1CC[C@H](N)C1
• InChI: InChI=1S/C25H32ClN7O3S.C24H28ClN9O/c1-16-14-33-23(29-24(16)31-10-8-19(27)15-31)12-21(30-33)22-5-3-4-9-32(22)25(34)20-11-18(26)7-6-17(20)13-28-37(2,35)36;1-15-13-34-22(29-23(15)32-9-7-18(26)14-32)11-20(30-34)21-4-2-3-8-33(21)24(35)19-10-17(25)6-5-16(19)12-28-31-27/h6-7,11-12,14,19,22,28H,3-5,8-10,13,15,27H2,1-2H3;5-6,10-11,13,18,21H,2-4,7-9,12,14,26H2,1H3/t19-,22-;18-,21-/m00/s1
• InChIKey: NBSZPNRTJLLXKT-ULRFEPJHSA-N
• XLogP: 7.05
• TPSA: 254.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1040.10
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methyl]methanesulfonamide;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(azidomethyl)-5-chlorophenyl]methanone?

The IUPAC name of N-[[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methyl]methanesulfonamide;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(azidomethyl)-5-chlorophenyl]methanone (CID 159735176) is N-[[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methyl]methanesulfonamide;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(azidomethyl)-5-chlorophenyl]methanone.

What is the SMILES notation for N-[[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methyl]methanesulfonamide;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(azidomethyl)-5-chlorophenyl]methanone?

The canonical SMILES for N-[[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methyl]methanesulfonamide;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(azidomethyl)-5-chlorophenyl]methanone is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3CN=[N+]=[N-])cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3CNS(C)(=O)=O)cc2nc1N1CC[C@H](N)C1.

What is the InChIKey of N-[[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methyl]methanesulfonamide;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(azidomethyl)-5-chlorophenyl]methanone?

The InChIKey is NBSZPNRTJLLXKT-ULRFEPJHSA-N. The full InChI is InChI=1S/C25H32ClN7O3S.C24H28ClN9O/c1-16-14-33-23(29-24(16)31-10-8-19(27)15-31)12-21(30-33)22-5-3-4-9-32(22)25(34)20-11-18(26)7-6-17(20)13-28-37(2,35)36;1-15-13-34-22(29-23(15)32-9-7-18(26)14-32)11-20(30-34)21-4-2-3-8-33(21)24(35)19-10-17(25)6-5-16(19)12-28-31-27/h6-7,11-12,14,19,22,28H,3-5,8-10,13,15,27H2,1-2H3;5-6,10-11,13,18,21H,2-4,7-9,12,14,26H2,1H3/t19-,22-;18-,21-/m00/s1.

What are the key properties of N-[[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methyl]methanesulfonamide;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(azidomethyl)-5-chlorophenyl]methanone?

N-[[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methyl]methanesulfonamide;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(azidomethyl)-5-chlorophenyl]methanone has a molecular weight of 1040.10 g/mol, XLogP of 7.05, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methyl]methanesulfonamide;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(azidomethyl)-5-chlorophenyl]methanone is sourced from PubChem (CID 159735176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).