[(1R,2S,5S)-6-[5-[[[3-bromo-5-[[4-(methylamino)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol

C38H43Br2N13O — CID 70878984

About [(1R,2S,5S)-6-[5-[[[3-bromo-5-[[4-(methylamino)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol

[(1R,2S,5S)-6-[5-[[[3-bromo-5-[[4-(methylamino)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol (PubChem CID 70878984) has the molecular formula C38H43Br2N13O and a molecular weight of 857.66 g/mol. Its IUPAC name is [(1R,2S,5S)-6-[5-[[[3-bromo-5-[[4-(methylamino)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol.

Molecular Properties

• Compound Name: [(1R,2S,5S)-6-[5-[[[3-bromo-5-[[4-(methylamino)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol
• PubChem CID: 70878984
• Molecular Formula: C38H43Br2N13O
• Molecular Weight: 857.66 g/mol
• Exact Mass: 855.21
• IUPAC Name: [(1R,2S,5S)-6-[5-[[[3-bromo-5-[[4-(methylamino)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol
• SMILES: CNC1CCC(Nc2cc(NCc3ccc(C4(C)[C@@H]5[C@@H](CO)N(c6cc(NCc7cccnc7)n7ncc(Br)c7n6)C[C@@H]54)nc3)n3ncc(Br)c3n2)CC1
• InChI: InChI=1S/C38H43Br2N13O/c1-38(26-20-51(29(21-54)35(26)38)34-13-33(45-16-22-4-3-11-42-14-22)53-37(50-34)28(40)19-47-53)30-10-5-23(15-43-30)17-44-32-12-31(49-36-27(39)18-46-52(32)36)48-25-8-6-24(41-2)7-9-25/h3-5,10-15,18-19,24-26,29,35,41,44-45,54H,6-9,16-17,20-21H2,1-2H3,(H,48,49)/t24?,25?,26-,29+,35-,38?/m0/s1
• InChIKey: GHJVCOJRNHPWDQ-GCZQYHAVSA-N
• XLogP: 5.64
• TPSA: 157.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.66
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S)-6-[5-[[[3-bromo-5-[[4-(methylamino)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol?

The IUPAC name of [(1R,2S,5S)-6-[5-[[[3-bromo-5-[[4-(methylamino)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol (CID 70878984) is [(1R,2S,5S)-6-[5-[[[3-bromo-5-[[4-(methylamino)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol.

What is the SMILES notation for [(1R,2S,5S)-6-[5-[[[3-bromo-5-[[4-(methylamino)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol?

The canonical SMILES for [(1R,2S,5S)-6-[5-[[[3-bromo-5-[[4-(methylamino)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol is CNC1CCC(Nc2cc(NCc3ccc(C4(C)[C@@H]5[C@@H](CO)N(c6cc(NCc7cccnc7)n7ncc(Br)c7n6)C[C@@H]54)nc3)n3ncc(Br)c3n2)CC1.

What is the InChIKey of [(1R,2S,5S)-6-[5-[[[3-bromo-5-[[4-(methylamino)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol?

The InChIKey is GHJVCOJRNHPWDQ-GCZQYHAVSA-N. The full InChI is InChI=1S/C38H43Br2N13O/c1-38(26-20-51(29(21-54)35(26)38)34-13-33(45-16-22-4-3-11-42-14-22)53-37(50-34)28(40)19-47-53)30-10-5-23(15-43-30)17-44-32-12-31(49-36-27(39)18-46-52(32)36)48-25-8-6-24(41-2)7-9-25/h3-5,10-15,18-19,24-26,29,35,41,44-45,54H,6-9,16-17,20-21H2,1-2H3,(H,48,49)/t24?,25?,26-,29+,35-,38?/m0/s1.

What are the key properties of [(1R,2S,5S)-6-[5-[[[3-bromo-5-[[4-(methylamino)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol?

[(1R,2S,5S)-6-[5-[[[3-bromo-5-[[4-(methylamino)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol has a molecular weight of 857.66 g/mol, XLogP of 5.64, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,5S)-6-[5-[[[3-bromo-5-[[4-(methylamino)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol is sourced from PubChem (CID 70878984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).