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

C33H41BrN14O2 — CID 152883895

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

2-[4-[(5R)-7-amino-6-bromo-5-piperidin-3-yl-4,5-dihydropyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]propan-2-yl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate (PubChem CID 152883895) has the molecular formula C33H41BrN14O2 and a molecular weight of 745.69 g/mol. Its IUPAC name is 2-[4-[(5R)-7-amino-6-bromo-5-piperidin-3-yl-4,5-dihydropyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]propan-2-yl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: 2-[4-[(5R)-7-amino-6-bromo-5-piperidin-3-yl-4,5-dihydropyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]propan-2-yl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate
• PubChem CID: 152883895
• Molecular Formula: C33H41BrN14O2
• Molecular Weight: 745.69 g/mol
• Exact Mass: 744.27
• IUPAC Name: 2-[4-[(5R)-7-amino-6-bromo-5-piperidin-3-yl-4,5-dihydropyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]propan-2-yl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate
• SMILES: Cn1cc(-c2cnn3c(N)cc([C@H]4CC[C@@H](C(=O)OC(C)(C)n5cc(-c6cnn7c6N[C@H](C6CCCNC6)C(Br)=C7N)cn5)NC4)nc23)cn1
• InChI: InChI=1S/C33H41BrN14O2/c1-33(2,46-17-21(13-40-46)23-15-42-48-29(36)27(34)28(44-31(23)48)19-5-4-8-37-10-19)50-32(49)24-7-6-18(11-38-24)25-9-26(35)47-30(43-25)22(14-41-47)20-12-39-45(3)16-20/h9,12-19,24,28,37-38,44H,4-8,10-11,35-36H2,1-3H3/t18-,19?,24-,28+/m0/s1
• InChIKey: UCAAUOUZRCQCQF-BQGDDFNWSA-N
• XLogP: 2.82
• TPSA: 198.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.69
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(5R)-7-amino-6-bromo-5-piperidin-3-yl-4,5-dihydropyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]propan-2-yl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate (CID 152883895) is 2-[4-[(5R)-7-amino-6-bromo-5-piperidin-3-yl-4,5-dihydropyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]propan-2-yl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate.

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

The canonical SMILES for 2-[4-[(5R)-7-amino-6-bromo-5-piperidin-3-yl-4,5-dihydropyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]propan-2-yl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate is Cn1cc(-c2cnn3c(N)cc([C@H]4CC[C@@H](C(=O)OC(C)(C)n5cc(-c6cnn7c6N[C@H](C6CCCNC6)C(Br)=C7N)cn5)NC4)nc23)cn1.

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

The InChIKey is UCAAUOUZRCQCQF-BQGDDFNWSA-N. The full InChI is InChI=1S/C33H41BrN14O2/c1-33(2,46-17-21(13-40-46)23-15-42-48-29(36)27(34)28(44-31(23)48)19-5-4-8-37-10-19)50-32(49)24-7-6-18(11-38-24)25-9-26(35)47-30(43-25)22(14-41-47)20-12-39-45(3)16-20/h9,12-19,24,28,37-38,44H,4-8,10-11,35-36H2,1-3H3/t18-,19?,24-,28+/m0/s1.

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

2-[4-[(5R)-7-amino-6-bromo-5-piperidin-3-yl-4,5-dihydropyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]propan-2-yl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate has a molecular weight of 745.69 g/mol, XLogP of 2.82, 7 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(5R)-7-amino-6-bromo-5-piperidin-3-yl-4,5-dihydropyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]propan-2-yl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate is sourced from PubChem (CID 152883895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).