1-[5-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]-2-pyridinyl]piperidine-3-carboxamide

C28H34N8O — CID 68987479

About 1-[5-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]-2-pyridinyl]piperidine-3-carboxamide

1-[5-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]-2-pyridinyl]piperidine-3-carboxamide (PubChem CID 68987479) has the molecular formula C28H34N8O and a molecular weight of 498.64 g/mol. Its IUPAC name is 1-[5-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]-2-pyridinyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[5-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]-2-pyridinyl]piperidine-3-carboxamide
• PubChem CID: 68987479
• Molecular Formula: C28H34N8O
• Molecular Weight: 498.64 g/mol
• Exact Mass: 498.29
• IUPAC Name: 1-[5-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]-2-pyridinyl]piperidine-3-carboxamide
• SMILES: Cc1cc(Nc2nccc(-c3ccc(N4CCCC(C(N)=O)C4)nc3)n2)ccc1N1CC2CC1CN2C
• InChI: InChI=1S/C28H34N8O/c1-18-12-21(6-7-25(18)36-17-22-13-23(36)16-34(22)2)32-28-30-10-9-24(33-28)19-5-8-26(31-14-19)35-11-3-4-20(15-35)27(29)37/h5-10,12,14,20,22-23H,3-4,11,13,15-17H2,1-2H3,(H2,29,37)(H,30,32,33)
• InChIKey: FQTIYCGGEFDCQP-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 103.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.64
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]-2-pyridinyl]piperidine-3-carboxamide?

The IUPAC name of 1-[5-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]-2-pyridinyl]piperidine-3-carboxamide (CID 68987479) is 1-[5-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]-2-pyridinyl]piperidine-3-carboxamide.

What is the SMILES notation for 1-[5-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]-2-pyridinyl]piperidine-3-carboxamide?

The canonical SMILES for 1-[5-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]-2-pyridinyl]piperidine-3-carboxamide is Cc1cc(Nc2nccc(-c3ccc(N4CCCC(C(N)=O)C4)nc3)n2)ccc1N1CC2CC1CN2C.

What is the InChIKey of 1-[5-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]-2-pyridinyl]piperidine-3-carboxamide?

The InChIKey is FQTIYCGGEFDCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O/c1-18-12-21(6-7-25(18)36-17-22-13-23(36)16-34(22)2)32-28-30-10-9-24(33-28)19-5-8-26(31-14-19)35-11-3-4-20(15-35)27(29)37/h5-10,12,14,20,22-23H,3-4,11,13,15-17H2,1-2H3,(H2,29,37)(H,30,32,33).

What are the key properties of 1-[5-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]-2-pyridinyl]piperidine-3-carboxamide?

1-[5-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]-2-pyridinyl]piperidine-3-carboxamide has a molecular weight of 498.64 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]-2-pyridinyl]piperidine-3-carboxamide is sourced from PubChem (CID 68987479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).