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

C38H44Br2N12O — CID 70806305

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

[(1R,2S,5S)-3-[3-bromo-7-[[6-[(3S)-3-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]-2-methylbutan-2-yl]-3-pyridinyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol (PubChem CID 70806305) has the molecular formula C38H44Br2N12O and a molecular weight of 844.66 g/mol. Its IUPAC name is [(1R,2S,5S)-3-[3-bromo-7-[[6-[(3S)-3-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]-2-methylbutan-2-yl]-3-pyridinyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol.

Molecular Properties

• Compound Name: [(1R,2S,5S)-3-[3-bromo-7-[[6-[(3S)-3-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]-2-methylbutan-2-yl]-3-pyridinyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol
• PubChem CID: 70806305
• Molecular Formula: C38H44Br2N12O
• Molecular Weight: 844.66 g/mol
• Exact Mass: 842.21
• IUPAC Name: [(1R,2S,5S)-3-[3-bromo-7-[[6-[(3S)-3-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]-2-methylbutan-2-yl]-3-pyridinyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol
• SMILES: C[C@H](N(C)c1cc(NCc2cccnc2)n2ncc(Br)c2n1)C(C)(C)c1ccc(CNc2cc(N3C[C@H]4[C@@H]([C@H]3CO)C4(C)C)nc3c(Br)cnn23)cn1
• InChI: InChI=1S/C38H44Br2N12O/c1-22(49(6)32-12-30(43-16-23-8-7-11-41-14-23)51-35(47-32)26(39)18-45-51)37(2,3)29-10-9-24(15-42-29)17-44-31-13-33(48-36-27(40)19-46-52(31)36)50-20-25-34(28(50)21-53)38(25,4)5/h7-15,18-19,22,25,28,34,43-44,53H,16-17,20-21H2,1-6H3/t22-,25-,28+,34-/m0/s1
• InChIKey: YQDQYVVITTUMLK-CNGNTWMISA-N
• XLogP: 6.57
• TPSA: 136.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.66
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of [(1R,2S,5S)-3-[3-bromo-7-[[6-[(3S)-3-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]-2-methylbutan-2-yl]-3-pyridinyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol (CID 70806305) is [(1R,2S,5S)-3-[3-bromo-7-[[6-[(3S)-3-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]-2-methylbutan-2-yl]-3-pyridinyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol.

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

The canonical SMILES for [(1R,2S,5S)-3-[3-bromo-7-[[6-[(3S)-3-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]-2-methylbutan-2-yl]-3-pyridinyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol is C[C@H](N(C)c1cc(NCc2cccnc2)n2ncc(Br)c2n1)C(C)(C)c1ccc(CNc2cc(N3C[C@H]4[C@@H]([C@H]3CO)C4(C)C)nc3c(Br)cnn23)cn1.

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

The InChIKey is YQDQYVVITTUMLK-CNGNTWMISA-N. The full InChI is InChI=1S/C38H44Br2N12O/c1-22(49(6)32-12-30(43-16-23-8-7-11-41-14-23)51-35(47-32)26(39)18-45-51)37(2,3)29-10-9-24(15-42-29)17-44-31-13-33(48-36-27(40)19-46-52(31)36)50-20-25-34(28(50)21-53)38(25,4)5/h7-15,18-19,22,25,28,34,43-44,53H,16-17,20-21H2,1-6H3/t22-,25-,28+,34-/m0/s1.

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

[(1R,2S,5S)-3-[3-bromo-7-[[6-[(3S)-3-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]-2-methylbutan-2-yl]-3-pyridinyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol has a molecular weight of 844.66 g/mol, XLogP of 6.57, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,5S)-3-[3-bromo-7-[[6-[(3S)-3-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]-2-methylbutan-2-yl]-3-pyridinyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol is sourced from PubChem (CID 70806305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).