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

C27H35N7O3S — CID 20912314

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

N-(4-piperidin-1-ylsulfonylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide (PubChem CID 20912314) has the molecular formula C27H35N7O3S and a molecular weight of 537.69 g/mol. Its IUPAC name is N-(4-piperidin-1-ylsulfonylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-piperidin-1-ylsulfonylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
• PubChem CID: 20912314
• Molecular Formula: C27H35N7O3S
• Molecular Weight: 537.69 g/mol
• Exact Mass: 537.25
• IUPAC Name: N-(4-piperidin-1-ylsulfonylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
• SMILES: O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1
• InChI: InChI=1S/C27H35N7O3S/c35-27(30-21-10-12-22(13-11-21)38(36,37)33-15-4-2-5-16-33)20-8-7-14-32(18-20)25-24-26(29-19-28-25)34-17-6-1-3-9-23(34)31-24/h10-13,19-20H,1-9,14-18H2,(H,30,35)
• InChIKey: TZZPYDZYUYPVRL-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 113.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.69
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(4-piperidin-1-ylsulfonylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide (CID 20912314) is N-(4-piperidin-1-ylsulfonylphenyl)-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-piperidin-1-ylsulfonylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide?

The canonical SMILES for N-(4-piperidin-1-ylsulfonylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide is O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1.

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

The InChIKey is TZZPYDZYUYPVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O3S/c35-27(30-21-10-12-22(13-11-21)38(36,37)33-15-4-2-5-16-33)20-8-7-14-32(18-20)25-24-26(29-19-28-25)34-17-6-1-3-9-23(34)31-24/h10-13,19-20H,1-9,14-18H2,(H,30,35).

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

N-(4-piperidin-1-ylsulfonylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide has a molecular weight of 537.69 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-piperidin-1-ylsulfonylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 20912314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).