6-[(5-methoxy-3-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-[(4-methyl-3-pyridinyl)methyl]-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-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane

C81H90N24O — CID 165007779

About 6-[(5-methoxy-3-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-[(4-methyl-3-pyridinyl)methyl]-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-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane

6-[(5-methoxy-3-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-[(4-methyl-3-pyridinyl)methyl]-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-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 165007779) has the molecular formula C81H90N24O and a molecular weight of 1415.78 g/mol. Its IUPAC name is 6-[(5-methoxy-3-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-[(4-methyl-3-pyridinyl)methyl]-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-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

• Compound Name: 6-[(5-methoxy-3-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-[(4-methyl-3-pyridinyl)methyl]-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-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane
• PubChem CID: 165007779
• Molecular Formula: C81H90N24O
• Molecular Weight: 1415.78 g/mol
• Exact Mass: 1414.77
• IUPAC Name: 6-[(5-methoxy-3-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-[(4-methyl-3-pyridinyl)methyl]-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-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane
• SMILES: COc1cncc(CN2C3CC2CN(c2ccc(-c4nc(C)cc(Cc5cc(C)[nH]n5)n4)cn2)C3)c1.Cc1cc(Cc2cc(C)[nH]n2)nc(-c2ccc(N3CC4CC(C3)N4Cc3cnccc3C)nc2)n1.Cc1cncc(CN2C3CC2CN(c2ccc(-c4nc(C)cc(Cc5cc(C)[nH]n5)n4)cn2)C3)c1
• InChI: InChI=1S/C27H30N8O.2C27H30N8/c1-17-6-21(9-22-7-18(2)32-33-22)31-27(30-17)20-4-5-26(29-12-20)34-15-23-10-24(16-34)35(23)14-19-8-25(36-3)13-28-11-19;1-17-6-20(12-28-11-17)14-35-24-10-25(35)16-34(15-24)26-5-4-21(13-29-26)27-30-18(2)7-22(31-27)9-23-8-19(3)32-33-23;1-17-6-7-28-12-21(17)14-35-24-11-25(35)16-34(15-24)26-5-4-20(13-29-26)27-30-18(2)8-22(31-27)10-23-9-19(3)32-33-23/h4-8,11-13,23-24H,9-10,14-16H2,1-3H3,(H,32,33);4-8,11-13,24-25H,9-10,14-16H2,1-3H3,(H,32,33);4-9,12-13,24-25H,10-11,14-16H2,1-3H3,(H,32,33)
• InChIKey: JFRCEXQRBOQSNA-UHFFFAOYSA-N
• XLogP: 10.61
• TPSA: 269.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1415.78
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 6-[(5-methoxy-3-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-[(4-methyl-3-pyridinyl)methyl]-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-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane?

The IUPAC name of 6-[(5-methoxy-3-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-[(4-methyl-3-pyridinyl)methyl]-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-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane (CID 165007779) is 6-[(5-methoxy-3-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-[(4-methyl-3-pyridinyl)methyl]-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-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane.

What is the SMILES notation for 6-[(5-methoxy-3-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-[(4-methyl-3-pyridinyl)methyl]-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-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane?

The canonical SMILES for 6-[(5-methoxy-3-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-[(4-methyl-3-pyridinyl)methyl]-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-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane is COc1cncc(CN2C3CC2CN(c2ccc(-c4nc(C)cc(Cc5cc(C)[nH]n5)n4)cn2)C3)c1.Cc1cc(Cc2cc(C)[nH]n2)nc(-c2ccc(N3CC4CC(C3)N4Cc3cnccc3C)nc2)n1.Cc1cncc(CN2C3CC2CN(c2ccc(-c4nc(C)cc(Cc5cc(C)[nH]n5)n4)cn2)C3)c1.

What is the InChIKey of 6-[(5-methoxy-3-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-[(4-methyl-3-pyridinyl)methyl]-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-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane?

The InChIKey is JFRCEXQRBOQSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O.2C27H30N8/c1-17-6-21(9-22-7-18(2)32-33-22)31-27(30-17)20-4-5-26(29-12-20)34-15-23-10-24(16-34)35(23)14-19-8-25(36-3)13-28-11-19;1-17-6-20(12-28-11-17)14-35-24-10-25(35)16-34(15-24)26-5-4-21(13-29-26)27-30-18(2)7-22(31-27)9-23-8-19(3)32-33-23;1-17-6-7-28-12-21(17)14-35-24-11-25(35)16-34(15-24)26-5-4-20(13-29-26)27-30-18(2)8-22(31-27)10-23-9-19(3)32-33-23/h4-8,11-13,23-24H,9-10,14-16H2,1-3H3,(H,32,33);4-8,11-13,24-25H,9-10,14-16H2,1-3H3,(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-methoxy-3-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-[(4-methyl-3-pyridinyl)methyl]-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-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane?

6-[(5-methoxy-3-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-[(4-methyl-3-pyridinyl)methyl]-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-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 1415.78 g/mol, XLogP of 10.61, 19 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5-methoxy-3-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-[(4-methyl-3-pyridinyl)methyl]-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-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 165007779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).