2-[6-[6-[[6-(3-cyclopropylpyrazol-1-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine

C31H33N11 — CID 154684870

About 2-[6-[6-[[6-(3-cyclopropylpyrazol-1-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine

2-[6-[6-[[6-(3-cyclopropylpyrazol-1-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (PubChem CID 154684870) has the molecular formula C31H33N11 and a molecular weight of 559.68 g/mol. Its IUPAC name is 2-[6-[6-[[6-(3-cyclopropylpyrazol-1-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[6-[6-[[6-(3-cyclopropylpyrazol-1-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
• PubChem CID: 154684870
• Molecular Formula: C31H33N11
• Molecular Weight: 559.68 g/mol
• Exact Mass: 559.29
• IUPAC Name: 2-[6-[6-[[6-(3-cyclopropylpyrazol-1-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
• SMILES: Cc1cc(Nc2cc(C)[nH]n2)nc(-c2ccc(N3CC4CC(C3)N4Cc3ccc(-n4ccc(C5CC5)n4)nc3)nc2)n1
• InChI: InChI=1S/C31H33N11/c1-19-11-27(35-28-12-20(2)37-38-28)36-31(34-19)23-6-8-29(33-15-23)40-17-24-13-25(18-40)41(24)16-21-3-7-30(32-14-21)42-10-9-26(39-42)22-4-5-22/h3,6-12,14-15,22,24-25H,4-5,13,16-18H2,1-2H3,(H2,34,35,36,37,38)
• InChIKey: PKLXSVWOENNNGM-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 116.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.68
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[6-[6-[[6-(3-cyclopropylpyrazol-1-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (CID 154684870) is 2-[6-[6-[[6-(3-cyclopropylpyrazol-1-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.

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

The canonical SMILES for 2-[6-[6-[[6-(3-cyclopropylpyrazol-1-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is Cc1cc(Nc2cc(C)[nH]n2)nc(-c2ccc(N3CC4CC(C3)N4Cc3ccc(-n4ccc(C5CC5)n4)nc3)nc2)n1.

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

The InChIKey is PKLXSVWOENNNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N11/c1-19-11-27(35-28-12-20(2)37-38-28)36-31(34-19)23-6-8-29(33-15-23)40-17-24-13-25(18-40)41(24)16-21-3-7-30(32-14-21)42-10-9-26(39-42)22-4-5-22/h3,6-12,14-15,22,24-25H,4-5,13,16-18H2,1-2H3,(H2,34,35,36,37,38).

What are the key properties of 2-[6-[6-[[6-(3-cyclopropylpyrazol-1-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?

2-[6-[6-[[6-(3-cyclopropylpyrazol-1-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine has a molecular weight of 559.68 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[6-[[6-(3-cyclopropylpyrazol-1-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 154684870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).