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

C30H32N10 — CID 165055229

About 3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-6-[1-(6-pyrazol-1-yl-3-pyridinyl)ethyl]-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-[1-(6-pyrazol-1-yl-3-pyridinyl)ethyl]-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 165055229) has the molecular formula C30H32N10 and a molecular weight of 532.66 g/mol. Its IUPAC name is 3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-6-[1-(6-pyrazol-1-yl-3-pyridinyl)ethyl]-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

• Compound Name: 3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-6-[1-(6-pyrazol-1-yl-3-pyridinyl)ethyl]-3,6-diazabicyclo[3.1.1]heptane
• PubChem CID: 165055229
• Molecular Formula: C30H32N10
• Molecular Weight: 532.66 g/mol
• Exact Mass: 532.28
• IUPAC Name: 3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-6-[1-(6-pyrazol-1-yl-3-pyridinyl)ethyl]-3,6-diazabicyclo[3.1.1]heptane
• SMILES: Cc1cc(Cc2cc(C)[nH]n2)nc(-c2ccc(N3CC4CC(C3)N4C(C)c3ccc(-n4cccn4)nc3)nc2)n1
• InChI: InChI=1S/C30H32N10/c1-19-11-24(13-25-12-20(2)36-37-25)35-30(34-19)23-6-7-28(31-16-23)38-17-26-14-27(18-38)40(26)21(3)22-5-8-29(32-15-22)39-10-4-9-33-39/h4-12,15-16,21,26-27H,13-14,17-18H2,1-3H3,(H,36,37)
• InChIKey: OTNQBDIBGHBEAE-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 104.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.66
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-6-[1-(6-pyrazol-1-yl-3-pyridinyl)ethyl]-3,6-diazabicyclo[3.1.1]heptane (CID 165055229) is 3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-6-[1-(6-pyrazol-1-yl-3-pyridinyl)ethyl]-3,6-diazabicyclo[3.1.1]heptane.

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

The canonical SMILES for 3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-6-[1-(6-pyrazol-1-yl-3-pyridinyl)ethyl]-3,6-diazabicyclo[3.1.1]heptane is Cc1cc(Cc2cc(C)[nH]n2)nc(-c2ccc(N3CC4CC(C3)N4C(C)c3ccc(-n4cccn4)nc3)nc2)n1.

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

The InChIKey is OTNQBDIBGHBEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N10/c1-19-11-24(13-25-12-20(2)36-37-25)35-30(34-19)23-6-7-28(31-16-23)38-17-26-14-27(18-38)40(26)21(3)22-5-8-29(32-15-22)39-10-4-9-33-39/h4-12,15-16,21,26-27H,13-14,17-18H2,1-3H3,(H,36,37).

What are the key properties of 3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-6-[1-(6-pyrazol-1-yl-3-pyridinyl)ethyl]-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-[1-(6-pyrazol-1-yl-3-pyridinyl)ethyl]-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 532.66 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-6-[1-(6-pyrazol-1-yl-3-pyridinyl)ethyl]-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 165055229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).