N-(4-methyl-2-pyridinyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide

C22H27N7O — CID 20912284

About N-(4-methyl-2-pyridinyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide

N-(4-methyl-2-pyridinyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide (PubChem CID 20912284) has the molecular formula C22H27N7O and a molecular weight of 405.51 g/mol. Its IUPAC name is N-(4-methyl-2-pyridinyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-methyl-2-pyridinyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
• PubChem CID: 20912284
• Molecular Formula: C22H27N7O
• Molecular Weight: 405.51 g/mol
• Exact Mass: 405.23
• IUPAC Name: N-(4-methyl-2-pyridinyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
• SMILES: Cc1ccnc(NC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)c1
• InChI: InChI=1S/C22H27N7O/c1-15-8-9-23-17(12-15)26-22(30)16-6-5-10-28(13-16)20-19-21(25-14-24-20)29-11-4-2-3-7-18(29)27-19/h8-9,12,14,16H,2-7,10-11,13H2,1H3,(H,23,26,30)
• InChIKey: MLCZQYFTDWUCHE-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 88.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.51
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-2-pyridinyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide?

The IUPAC name of N-(4-methyl-2-pyridinyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide (CID 20912284) is N-(4-methyl-2-pyridinyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide.

What is the SMILES notation for N-(4-methyl-2-pyridinyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide?

The canonical SMILES for N-(4-methyl-2-pyridinyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide is Cc1ccnc(NC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)c1.

What is the InChIKey of N-(4-methyl-2-pyridinyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide?

The InChIKey is MLCZQYFTDWUCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O/c1-15-8-9-23-17(12-15)26-22(30)16-6-5-10-28(13-16)20-19-21(25-14-24-20)29-11-4-2-3-7-18(29)27-19/h8-9,12,14,16H,2-7,10-11,13H2,1H3,(H,23,26,30).

What are the key properties of N-(4-methyl-2-pyridinyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide?

N-(4-methyl-2-pyridinyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide has a molecular weight of 405.51 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methyl-2-pyridinyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 20912284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).