N-[2-[butyl(furan-2-ylmethyl)amino]ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide

C27H39N7O2 — CID 20912336

About N-[2-[butyl(furan-2-ylmethyl)amino]ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide

N-[2-[butyl(furan-2-ylmethyl)amino]ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide (PubChem CID 20912336) has the molecular formula C27H39N7O2 and a molecular weight of 493.66 g/mol. Its IUPAC name is N-[2-[butyl(furan-2-ylmethyl)amino]ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[butyl(furan-2-ylmethyl)amino]ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
• PubChem CID: 20912336
• Molecular Formula: C27H39N7O2
• Molecular Weight: 493.66 g/mol
• Exact Mass: 493.32
• IUPAC Name: N-[2-[butyl(furan-2-ylmethyl)amino]ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
• SMILES: CCCCN(CCNC(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1)Cc1ccco1
• InChI: InChI=1S/C27H39N7O2/c1-2-3-13-32(19-22-10-8-17-36-22)16-12-28-27(35)21-9-7-14-33(18-21)25-24-26(30-20-29-25)34-15-6-4-5-11-23(34)31-24/h8,10,17,20-21H,2-7,9,11-16,18-19H2,1H3,(H,28,35)
• InChIKey: UHWRADIRDBKSEV-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 92.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.66
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[2-[butyl(furan-2-ylmethyl)amino]ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide (CID 20912336) is N-[2-[butyl(furan-2-ylmethyl)amino]ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide.

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

The canonical SMILES for N-[2-[butyl(furan-2-ylmethyl)amino]ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide is CCCCN(CCNC(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1)Cc1ccco1.

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

The InChIKey is UHWRADIRDBKSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N7O2/c1-2-3-13-32(19-22-10-8-17-36-22)16-12-28-27(35)21-9-7-14-33(18-21)25-24-26(30-20-29-25)34-15-6-4-5-11-23(34)31-24/h8,10,17,20-21H,2-7,9,11-16,18-19H2,1H3,(H,28,35).

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

N-[2-[butyl(furan-2-ylmethyl)amino]ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide has a molecular weight of 493.66 g/mol, XLogP of 3.78, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[butyl(furan-2-ylmethyl)amino]ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 20912336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).