[1-[5-[[3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]pyrazol-3-yl]methanol;2-[2-[5-[[3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]pyrazol-3-yl]propan-2-ol;3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-6-[[6-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptane

C94H104N30O2 — CID 164999249

About [1-[5-[[3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]pyrazol-3-yl]methanol;2-[2-[5-[[3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]pyrazol-3-yl]propan-2-ol;3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-6-[[6-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptane

[1-[5-[[3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]pyrazol-3-yl]methanol;2-[2-[5-[[3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]pyrazol-3-yl]propan-2-ol;3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-6-[[6-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 164999249) has the molecular formula C94H104N30O2 and a molecular weight of 1686.07 g/mol. Its IUPAC name is [1-[5-[[3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]pyrazol-3-yl]methanol;2-[2-[5-[[3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]pyrazol-3-yl]propan-2-ol;3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-6-[[6-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

• Compound Name: [1-[5-[[3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]pyrazol-3-yl]methanol;2-[2-[5-[[3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]pyrazol-3-yl]propan-2-ol;3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-6-[[6-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptane
• PubChem CID: 164999249
• Molecular Formula: C94H104N30O2
• Molecular Weight: 1686.07 g/mol
• Exact Mass: 1684.90
• IUPAC Name: [1-[5-[[3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]pyrazol-3-yl]methanol;2-[2-[5-[[3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]pyrazol-3-yl]propan-2-ol;3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-6-[[6-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptane
• SMILES: Cc1cc(Cc2cc(C)[nH]n2)nc(-c2ccc(N3CC4CC(C3)N4Cc3ccc(-c4cnn(C(C)C)c4)nc3)nc2)n1.Cc1cc(Cc2cc(C)[nH]n2)nc(-c2ccc(N3CC4CC(C3)N4Cc3ccc(-n4ccc(CO)n4)nc3)nc2)n1.Cc1cc(Cc2cc(C)[nH]n2)nc(-c2ccc(N3CC4CC(C3)N4Cc3ccc(-n4nccc4C(C)(C)O)nc3)nc2)n1
• InChI: InChI=1S/C32H36N10O.C32H36N10.C30H32N10O/c1-20-11-24(13-25-12-21(2)38-39-25)37-31(36-20)23-6-8-29(34-16-23)40-18-26-14-27(19-40)41(26)17-22-5-7-30(33-15-22)42-28(9-10-35-42)32(3,4)43;1-20(2)42-17-25(15-35-42)30-7-5-23(13-33-30)16-41-28-12-29(41)19-40(18-28)31-8-6-24(14-34-31)32-36-21(3)9-26(37-32)11-27-10-22(4)38-39-27;1-19-9-24(11-25-10-20(2)35-36-25)34-30(33-19)22-4-6-28(32-14-22)38-16-26-12-27(17-38)39(26)15-21-3-5-29(31-13-21)40-8-7-23(18-41)37-40/h5-12,15-16,26-27,43H,13-14,17-19H2,1-4H3,(H,38,39);5-10,13-15,17,20,28-29H,11-12,16,18-19H2,1-4H3,(H,38,39);3-10,13-14,26-27,41H,11-12,15-18H2,1-2H3,(H,35,36)
• InChIKey: HZQGPRGIVLCELR-UHFFFAOYSA-N
• XLogP: 11.52
• TPSA: 354.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 24
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1686.07
LogP ≤ 5	11.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of [1-[5-[[3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]pyrazol-3-yl]methanol;2-[2-[5-[[3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]pyrazol-3-yl]propan-2-ol;3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-6-[[6-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptane?

The IUPAC name of [1-[5-[[3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]pyrazol-3-yl]methanol;2-[2-[5-[[3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]pyrazol-3-yl]propan-2-ol;3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-6-[[6-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptane (CID 164999249) is [1-[5-[[3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]pyrazol-3-yl]methanol;2-[2-[5-[[3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]pyrazol-3-yl]propan-2-ol;3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-6-[[6-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptane.

What is the SMILES notation for [1-[5-[[3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]pyrazol-3-yl]methanol;2-[2-[5-[[3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]pyrazol-3-yl]propan-2-ol;3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-6-[[6-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptane?

The canonical SMILES for [1-[5-[[3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]pyrazol-3-yl]methanol;2-[2-[5-[[3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]pyrazol-3-yl]propan-2-ol;3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-6-[[6-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptane is Cc1cc(Cc2cc(C)[nH]n2)nc(-c2ccc(N3CC4CC(C3)N4Cc3ccc(-c4cnn(C(C)C)c4)nc3)nc2)n1.Cc1cc(Cc2cc(C)[nH]n2)nc(-c2ccc(N3CC4CC(C3)N4Cc3ccc(-n4ccc(CO)n4)nc3)nc2)n1.Cc1cc(Cc2cc(C)[nH]n2)nc(-c2ccc(N3CC4CC(C3)N4Cc3ccc(-n4nccc4C(C)(C)O)nc3)nc2)n1.

What is the InChIKey of [1-[5-[[3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]pyrazol-3-yl]methanol;2-[2-[5-[[3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]pyrazol-3-yl]propan-2-ol;3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-6-[[6-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptane?

The InChIKey is HZQGPRGIVLCELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N10O.C32H36N10.C30H32N10O/c1-20-11-24(13-25-12-21(2)38-39-25)37-31(36-20)23-6-8-29(34-16-23)40-18-26-14-27(19-40)41(26)17-22-5-7-30(33-15-22)42-28(9-10-35-42)32(3,4)43;1-20(2)42-17-25(15-35-42)30-7-5-23(13-33-30)16-41-28-12-29(41)19-40(18-28)31-8-6-24(14-34-31)32-36-21(3)9-26(37-32)11-27-10-22(4)38-39-27;1-19-9-24(11-25-10-20(2)35-36-25)34-30(33-19)22-4-6-28(32-14-22)38-16-26-12-27(17-38)39(26)15-21-3-5-29(31-13-21)40-8-7-23(18-41)37-40/h5-12,15-16,26-27,43H,13-14,17-19H2,1-4H3,(H,38,39);5-10,13-15,17,20,28-29H,11-12,16,18-19H2,1-4H3,(H,38,39);3-10,13-14,26-27,41H,11-12,15-18H2,1-2H3,(H,35,36).

What are the key properties of [1-[5-[[3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]pyrazol-3-yl]methanol;2-[2-[5-[[3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]pyrazol-3-yl]propan-2-ol;3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-6-[[6-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptane?

[1-[5-[[3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]pyrazol-3-yl]methanol;2-[2-[5-[[3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]pyrazol-3-yl]propan-2-ol;3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-6-[[6-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 1686.07 g/mol, XLogP of 11.52, 24 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-[[3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]pyrazol-3-yl]methanol;2-[2-[5-[[3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]pyrazol-3-yl]propan-2-ol;3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-6-[[6-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 164999249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).