6-[(5-ethyl-2-pyridinyl)methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane;6-[(5-methoxy-2-pyridinyl)methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane;3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-6-[(5-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane

C82H92N24O — CID 164963575

About 6-[(5-ethyl-2-pyridinyl)methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane;6-[(5-methoxy-2-pyridinyl)methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane;3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-6-[(5-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane

6-[(5-ethyl-2-pyridinyl)methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane;6-[(5-methoxy-2-pyridinyl)methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane;3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-6-[(5-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 164963575) has the molecular formula C82H92N24O and a molecular weight of 1429.80 g/mol. Its IUPAC name is 6-[(5-ethyl-2-pyridinyl)methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane;6-[(5-methoxy-2-pyridinyl)methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane;3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-6-[(5-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

• Compound Name: 6-[(5-ethyl-2-pyridinyl)methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane;6-[(5-methoxy-2-pyridinyl)methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane;3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-6-[(5-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane
• PubChem CID: 164963575
• Molecular Formula: C82H92N24O
• Molecular Weight: 1429.80 g/mol
• Exact Mass: 1428.79
• IUPAC Name: 6-[(5-ethyl-2-pyridinyl)methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane;6-[(5-methoxy-2-pyridinyl)methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane;3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-6-[(5-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane
• SMILES: CCc1ccc(CN2C3CC2CN(c2ccc(-c4nc(C)cc(Cc5cc(C)[nH]n5)n4)cn2)C3)nc1.COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(C)cc(Cc5cc(C)[nH]n5)n4)cn2)C3)nc1.Cc1ccc(CN2C3CC2CN(c2ccc(-c4nc(C)cc(Cc5cc(C)[nH]n5)n4)cn2)C3)nc1
• InChI: InChI=1S/C28H32N8.C27H30N8O.C27H30N8/c1-4-20-5-7-22(29-13-20)15-36-25-12-26(36)17-35(16-25)27-8-6-21(14-30-27)28-31-18(2)9-23(32-28)11-24-10-19(3)33-34-24;1-17-8-21(10-22-9-18(2)32-33-22)31-27(30-17)19-4-7-26(29-12-19)34-15-23-11-24(16-34)35(23)14-20-5-6-25(36-3)13-28-20;1-17-4-6-21(28-12-17)14-35-24-11-25(35)16-34(15-24)26-7-5-20(13-29-26)27-30-18(2)8-22(31-27)10-23-9-19(3)32-33-23/h5-10,13-14,25-26H,4,11-12,15-17H2,1-3H3,(H,33,34);4-9,12-13,23-24H,10-11,14-16H2,1-3H3,(H,32,33);4-9,12-13,24-25H,10-11,14-16H2,1-3H3,(H,32,33)
• InChIKey: CDXRRTXEEWKHKB-UHFFFAOYSA-N
• XLogP: 10.86
• TPSA: 269.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1429.80
LogP ≤ 5	10.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

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

The IUPAC name of 6-[(5-ethyl-2-pyridinyl)methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane;6-[(5-methoxy-2-pyridinyl)methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane;3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-6-[(5-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane (CID 164963575) is 6-[(5-ethyl-2-pyridinyl)methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane;6-[(5-methoxy-2-pyridinyl)methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane;3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-6-[(5-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane.

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

The canonical SMILES for 6-[(5-ethyl-2-pyridinyl)methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane;6-[(5-methoxy-2-pyridinyl)methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane;3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-6-[(5-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane is CCc1ccc(CN2C3CC2CN(c2ccc(-c4nc(C)cc(Cc5cc(C)[nH]n5)n4)cn2)C3)nc1.COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(C)cc(Cc5cc(C)[nH]n5)n4)cn2)C3)nc1.Cc1ccc(CN2C3CC2CN(c2ccc(-c4nc(C)cc(Cc5cc(C)[nH]n5)n4)cn2)C3)nc1.

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

The InChIKey is CDXRRTXEEWKHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8.C27H30N8O.C27H30N8/c1-4-20-5-7-22(29-13-20)15-36-25-12-26(36)17-35(16-25)27-8-6-21(14-30-27)28-31-18(2)9-23(32-28)11-24-10-19(3)33-34-24;1-17-8-21(10-22-9-18(2)32-33-22)31-27(30-17)19-4-7-26(29-12-19)34-15-23-11-24(16-34)35(23)14-20-5-6-25(36-3)13-28-20;1-17-4-6-21(28-12-17)14-35-24-11-25(35)16-34(15-24)26-7-5-20(13-29-26)27-30-18(2)8-22(31-27)10-23-9-19(3)32-33-23/h5-10,13-14,25-26H,4,11-12,15-17H2,1-3H3,(H,33,34);4-9,12-13,23-24H,10-11,14-16H2,1-3H3,(H,32,33);4-9,12-13,24-25H,10-11,14-16H2,1-3H3,(H,32,33).

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

6-[(5-ethyl-2-pyridinyl)methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane;6-[(5-methoxy-2-pyridinyl)methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane;3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-6-[(5-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 1429.80 g/mol, XLogP of 10.86, 20 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5-ethyl-2-pyridinyl)methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane;6-[(5-methoxy-2-pyridinyl)methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane;3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-6-[(5-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 164963575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).