[(1R,2S,5S)-6-[5-[[[5-[(4-aminocyclohexyl)amino]-3-bromopyrazolo[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

C37H41Br2N13O — CID 70877112

About [(1R,2S,5S)-6-[5-[[[5-[(4-aminocyclohexyl)amino]-3-bromopyrazolo[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-[[[5-[(4-aminocyclohexyl)amino]-3-bromopyrazolo[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 70877112) has the molecular formula C37H41Br2N13O and a molecular weight of 843.63 g/mol. Its IUPAC name is [(1R,2S,5S)-6-[5-[[[5-[(4-aminocyclohexyl)amino]-3-bromopyrazolo[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-[[[5-[(4-aminocyclohexyl)amino]-3-bromopyrazolo[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: 70877112
• Molecular Formula: C37H41Br2N13O
• Molecular Weight: 843.63 g/mol
• Exact Mass: 841.19
• IUPAC Name: [(1R,2S,5S)-6-[5-[[[5-[(4-aminocyclohexyl)amino]-3-bromopyrazolo[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: CC1(c2ccc(CNc3cc(NC4CCC(N)CC4)nc4c(Br)cnn34)cn2)[C@@H]2[C@@H](CO)N(c3cc(NCc4cccnc4)n4ncc(Br)c4n3)C[C@@H]21
• InChI: InChI=1S/C37H41Br2N13O/c1-37(25-19-50(28(20-53)34(25)37)33-12-32(44-15-21-3-2-10-41-13-21)52-36(49-33)27(39)18-46-52)29-9-4-22(14-42-29)16-43-31-11-30(47-24-7-5-23(40)6-8-24)48-35-26(38)17-45-51(31)35/h2-4,9-14,17-18,23-25,28,34,43-44,53H,5-8,15-16,19-20,40H2,1H3,(H,47,48)/t23?,24?,25-,28+,34-,37?/m0/s1
• InChIKey: JASFSNIEIYNLBK-LNEJIJMASA-N
• XLogP: 5.38
• TPSA: 171.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.63
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S)-6-[5-[[[5-[(4-aminocyclohexyl)amino]-3-bromopyrazolo[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-[[[5-[(4-aminocyclohexyl)amino]-3-bromopyrazolo[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 70877112) is [(1R,2S,5S)-6-[5-[[[5-[(4-aminocyclohexyl)amino]-3-bromopyrazolo[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-[[[5-[(4-aminocyclohexyl)amino]-3-bromopyrazolo[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-[[[5-[(4-aminocyclohexyl)amino]-3-bromopyrazolo[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 CC1(c2ccc(CNc3cc(NC4CCC(N)CC4)nc4c(Br)cnn34)cn2)[C@@H]2[C@@H](CO)N(c3cc(NCc4cccnc4)n4ncc(Br)c4n3)C[C@@H]21.

What is the InChIKey of [(1R,2S,5S)-6-[5-[[[5-[(4-aminocyclohexyl)amino]-3-bromopyrazolo[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 JASFSNIEIYNLBK-LNEJIJMASA-N. The full InChI is InChI=1S/C37H41Br2N13O/c1-37(25-19-50(28(20-53)34(25)37)33-12-32(44-15-21-3-2-10-41-13-21)52-36(49-33)27(39)18-46-52)29-9-4-22(14-42-29)16-43-31-11-30(47-24-7-5-23(40)6-8-24)48-35-26(38)17-45-51(31)35/h2-4,9-14,17-18,23-25,28,34,43-44,53H,5-8,15-16,19-20,40H2,1H3,(H,47,48)/t23?,24?,25-,28+,34-,37?/m0/s1.

What are the key properties of [(1R,2S,5S)-6-[5-[[[5-[(4-aminocyclohexyl)amino]-3-bromopyrazolo[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-[[[5-[(4-aminocyclohexyl)amino]-3-bromopyrazolo[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 843.63 g/mol, XLogP of 5.38, 11 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-[[[5-[(4-aminocyclohexyl)amino]-3-bromopyrazolo[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 70877112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).