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

C43H54Br2N12O4 — CID 157367955

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

[(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;tert-butyl N-[3-bromo-5-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate (PubChem CID 157367955) has the molecular formula C43H54Br2N12O4 and a molecular weight of 962.79 g/mol. Its IUPAC name is [(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;tert-butyl N-[3-bromo-5-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate.

Molecular Properties

• Compound Name: [(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;tert-butyl N-[3-bromo-5-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate
• PubChem CID: 157367955
• Molecular Formula: C43H54Br2N12O4
• Molecular Weight: 962.79 g/mol
• Exact Mass: 960.28
• IUPAC Name: [(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;tert-butyl N-[3-bromo-5-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate
• SMILES: CC(C)(C)OC(=O)N(Cc1cccnc1)c1cc(N[C@@H]2CCCC[C@@H]2CO)nc2c(Br)cnn12.OC[C@H]1CCCC[C@H]1Nc1cc(NCc2cccnc2)n2ncc(Br)c2n1
• InChI: InChI=1S/C24H31BrN6O3.C19H23BrN6O/c1-24(2,3)34-23(33)30(14-16-7-6-10-26-12-16)21-11-20(29-22-18(25)13-27-31(21)22)28-19-9-5-4-8-17(19)15-32;20-15-11-23-26-18(22-10-13-4-3-7-21-9-13)8-17(25-19(15)26)24-16-6-2-1-5-14(16)12-27/h6-7,10-13,17,19,32H,4-5,8-9,14-15H2,1-3H3,(H,28,29);3-4,7-9,11,14,16,22,27H,1-2,5-6,10,12H2,(H,24,25)/t17-,19-;14-,16-/m11/s1
• InChIKey: BJKJGIQCAXJJGD-ZWCWYVNMSA-N
• XLogP: 8.25
• TPSA: 192.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	962.79
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of [(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;tert-butyl N-[3-bromo-5-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate (CID 157367955) is [(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;tert-butyl N-[3-bromo-5-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate.

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

The canonical SMILES for [(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;tert-butyl N-[3-bromo-5-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate is CC(C)(C)OC(=O)N(Cc1cccnc1)c1cc(N[C@@H]2CCCC[C@@H]2CO)nc2c(Br)cnn12.OC[C@H]1CCCC[C@H]1Nc1cc(NCc2cccnc2)n2ncc(Br)c2n1.

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

The InChIKey is BJKJGIQCAXJJGD-ZWCWYVNMSA-N. The full InChI is InChI=1S/C24H31BrN6O3.C19H23BrN6O/c1-24(2,3)34-23(33)30(14-16-7-6-10-26-12-16)21-11-20(29-22-18(25)13-27-31(21)22)28-19-9-5-4-8-17(19)15-32;20-15-11-23-26-18(22-10-13-4-3-7-21-9-13)8-17(25-19(15)26)24-16-6-2-1-5-14(16)12-27/h6-7,10-13,17,19,32H,4-5,8-9,14-15H2,1-3H3,(H,28,29);3-4,7-9,11,14,16,22,27H,1-2,5-6,10,12H2,(H,24,25)/t17-,19-;14-,16-/m11/s1.

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

[(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;tert-butyl N-[3-bromo-5-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate has a molecular weight of 962.79 g/mol, XLogP of 8.25, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;tert-butyl N-[3-bromo-5-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate is sourced from PubChem (CID 157367955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).