2-[4-(7-amino-6-bromo-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]propan-2-yl (2S,5S)-5-[7-amino-3-[1-[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carbonyl]oxy-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate

C49H57BrN21O4+ — CID 58853397

About 2-[4-(7-amino-6-bromo-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]propan-2-yl (2S,5S)-5-[7-amino-3-[1-[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carbonyl]oxy-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate

2-[4-(7-amino-6-bromo-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]propan-2-yl (2S,5S)-5-[7-amino-3-[1-[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carbonyl]oxy-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate (PubChem CID 58853397) has the molecular formula C49H57BrN21O4+ and a molecular weight of 1084.04 g/mol. Its IUPAC name is 2-[4-(7-amino-6-bromo-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]propan-2-yl (2S,5S)-5-[7-amino-3-[1-[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carbonyl]oxy-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: 2-[4-(7-amino-6-bromo-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]propan-2-yl (2S,5S)-5-[7-amino-3-[1-[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carbonyl]oxy-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate
• PubChem CID: 58853397
• Molecular Formula: C49H57BrN21O4+
• Molecular Weight: 1084.04 g/mol
• Exact Mass: 1082.41
• IUPAC Name: 2-[4-(7-amino-6-bromo-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]propan-2-yl (2S,5S)-5-[7-amino-3-[1-[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carbonyl]oxy-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate
• SMILES: Cn1cc(-c2cnn3c(N)cc([C@H]4CC[C@@H](C(=O)On5cc(-c6cnn7c(N)cc([C@H]8CC[C@@H](C(=O)OC(C)(C)n9cc(-c%10cnn%11c(N)c(Br)c(C%12CCCNC%12)nc%10%11)cn9)NC8)nc67)c[n+]5C)NC4)nc23)cn1
• InChI: InChI=1S/C49H57BrN21O4/c1-49(2,67-24-30(18-58-67)33-20-61-71-43(53)41(50)42(64-46(33)71)28-6-5-11-54-14-28)74-47(72)35-9-7-26(15-55-35)38-13-40(52)70-45(63-38)34(21-60-70)31-23-66(4)68(25-31)75-48(73)36-10-8-27(16-56-36)37-12-39(51)69-44(62-37)32(19-59-69)29-17-57-65(3)22-29/h12-13,17-28,35-36,54-56H,5-11,14-16,51-53H2,1-4H3/q+1/t26-,27-,28?,35-,36-/m0/s1
• InChIKey: SSVOKPAVHWHGIB-MKIIAPAJSA-N
• XLogP: 2.61
• TPSA: 301.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 11
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1084.04
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-amino-6-bromo-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]propan-2-yl (2S,5S)-5-[7-amino-3-[1-[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carbonyl]oxy-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate?

The IUPAC name of 2-[4-(7-amino-6-bromo-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]propan-2-yl (2S,5S)-5-[7-amino-3-[1-[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carbonyl]oxy-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate (CID 58853397) is 2-[4-(7-amino-6-bromo-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]propan-2-yl (2S,5S)-5-[7-amino-3-[1-[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carbonyl]oxy-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate.

What is the SMILES notation for 2-[4-(7-amino-6-bromo-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]propan-2-yl (2S,5S)-5-[7-amino-3-[1-[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carbonyl]oxy-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate?

The canonical SMILES for 2-[4-(7-amino-6-bromo-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]propan-2-yl (2S,5S)-5-[7-amino-3-[1-[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carbonyl]oxy-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate is Cn1cc(-c2cnn3c(N)cc([C@H]4CC[C@@H](C(=O)On5cc(-c6cnn7c(N)cc([C@H]8CC[C@@H](C(=O)OC(C)(C)n9cc(-c%10cnn%11c(N)c(Br)c(C%12CCCNC%12)nc%10%11)cn9)NC8)nc67)c[n+]5C)NC4)nc23)cn1.

What is the InChIKey of 2-[4-(7-amino-6-bromo-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]propan-2-yl (2S,5S)-5-[7-amino-3-[1-[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carbonyl]oxy-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate?

The InChIKey is SSVOKPAVHWHGIB-MKIIAPAJSA-N. The full InChI is InChI=1S/C49H57BrN21O4/c1-49(2,67-24-30(18-58-67)33-20-61-71-43(53)41(50)42(64-46(33)71)28-6-5-11-54-14-28)74-47(72)35-9-7-26(15-55-35)38-13-40(52)70-45(63-38)34(21-60-70)31-23-66(4)68(25-31)75-48(73)36-10-8-27(16-56-36)37-12-39(51)69-44(62-37)32(19-59-69)29-17-57-65(3)22-29/h12-13,17-28,35-36,54-56H,5-11,14-16,51-53H2,1-4H3/q+1/t26-,27-,28?,35-,36-/m0/s1.

What are the key properties of 2-[4-(7-amino-6-bromo-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]propan-2-yl (2S,5S)-5-[7-amino-3-[1-[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carbonyl]oxy-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate?

2-[4-(7-amino-6-bromo-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]propan-2-yl (2S,5S)-5-[7-amino-3-[1-[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carbonyl]oxy-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate has a molecular weight of 1084.04 g/mol, XLogP of 2.61, 11 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(7-amino-6-bromo-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]propan-2-yl (2S,5S)-5-[7-amino-3-[1-[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carbonyl]oxy-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate is sourced from PubChem (CID 58853397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).