[(1S,2S)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;tert-butyl N-[3-bromo-5-[[(1S,2S)-2-(hydroxymethyl)cyclohexyl]methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate

C45H56Br2N10O4 — CID 158022459

About [(1S,2S)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;tert-butyl N-[3-bromo-5-[[(1S,2S)-2-(hydroxymethyl)cyclohexyl]methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate

[(1S,2S)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;tert-butyl N-[3-bromo-5-[[(1S,2S)-2-(hydroxymethyl)cyclohexyl]methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate (PubChem CID 158022459) has the molecular formula C45H56Br2N10O4 and a molecular weight of 960.82 g/mol. Its IUPAC name is [(1S,2S)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;tert-butyl N-[3-bromo-5-[[(1S,2S)-2-(hydroxymethyl)cyclohexyl]methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate.

Molecular Properties

• Compound Name: [(1S,2S)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;tert-butyl N-[3-bromo-5-[[(1S,2S)-2-(hydroxymethyl)cyclohexyl]methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate
• PubChem CID: 158022459
• Molecular Formula: C45H56Br2N10O4
• Molecular Weight: 960.82 g/mol
• Exact Mass: 958.29
• IUPAC Name: [(1S,2S)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;tert-butyl N-[3-bromo-5-[[(1S,2S)-2-(hydroxymethyl)cyclohexyl]methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate
• SMILES: CC(C)(C)OC(=O)N(Cc1cccnc1)c1cc(C[C@@H]2CCCC[C@@H]2CO)nc2c(Br)cnn12.OC[C@H]1CCCC[C@H]1Cc1cc(NCc2cccnc2)n2ncc(Br)c2n1
• InChI: InChI=1S/C25H32BrN5O3.C20H24BrN5O/c1-25(2,3)34-24(33)30(15-17-7-6-10-27-13-17)22-12-20(29-23-21(26)14-28-31(22)23)11-18-8-4-5-9-19(18)16-32;21-18-12-24-26-19(23-11-14-4-3-7-22-10-14)9-17(25-20(18)26)8-15-5-1-2-6-16(15)13-27/h6-7,10,12-14,18-19,32H,4-5,8-9,11,15-16H2,1-3H3;3-4,7,9-10,12,15-16,23,27H,1-2,5-6,8,11,13H2/t18-,19+;15-,16+/m00/s1
• InChIKey: FGFINDZHFNAXDC-JQOACMTJSA-N
• XLogP: 9.01
• TPSA: 168.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.82
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;tert-butyl N-[3-bromo-5-[[(1S,2S)-2-(hydroxymethyl)cyclohexyl]methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate?

The IUPAC name of [(1S,2S)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;tert-butyl N-[3-bromo-5-[[(1S,2S)-2-(hydroxymethyl)cyclohexyl]methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate (CID 158022459) is [(1S,2S)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;tert-butyl N-[3-bromo-5-[[(1S,2S)-2-(hydroxymethyl)cyclohexyl]methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate.

What is the SMILES notation for [(1S,2S)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;tert-butyl N-[3-bromo-5-[[(1S,2S)-2-(hydroxymethyl)cyclohexyl]methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate?

The canonical SMILES for [(1S,2S)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;tert-butyl N-[3-bromo-5-[[(1S,2S)-2-(hydroxymethyl)cyclohexyl]methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate is CC(C)(C)OC(=O)N(Cc1cccnc1)c1cc(C[C@@H]2CCCC[C@@H]2CO)nc2c(Br)cnn12.OC[C@H]1CCCC[C@H]1Cc1cc(NCc2cccnc2)n2ncc(Br)c2n1.

What is the InChIKey of [(1S,2S)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;tert-butyl N-[3-bromo-5-[[(1S,2S)-2-(hydroxymethyl)cyclohexyl]methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate?

The InChIKey is FGFINDZHFNAXDC-JQOACMTJSA-N. The full InChI is InChI=1S/C25H32BrN5O3.C20H24BrN5O/c1-25(2,3)34-24(33)30(15-17-7-6-10-27-13-17)22-12-20(29-23-21(26)14-28-31(22)23)11-18-8-4-5-9-19(18)16-32;21-18-12-24-26-19(23-11-14-4-3-7-22-10-14)9-17(25-20(18)26)8-15-5-1-2-6-16(15)13-27/h6-7,10,12-14,18-19,32H,4-5,8-9,11,15-16H2,1-3H3;3-4,7,9-10,12,15-16,23,27H,1-2,5-6,8,11,13H2/t18-,19+;15-,16+/m00/s1.

What are the key properties of [(1S,2S)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;tert-butyl N-[3-bromo-5-[[(1S,2S)-2-(hydroxymethyl)cyclohexyl]methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate?

[(1S,2S)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;tert-butyl N-[3-bromo-5-[[(1S,2S)-2-(hydroxymethyl)cyclohexyl]methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate has a molecular weight of 960.82 g/mol, XLogP of 9.01, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;tert-butyl N-[3-bromo-5-[[(1S,2S)-2-(hydroxymethyl)cyclohexyl]methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate is sourced from PubChem (CID 158022459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).