1-[4-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-N-(2-ethylbutyl)cyclopentane-1,2-diamine

C26H45N5 — CID 66902891

About 1-[4-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-N-(2-ethylbutyl)cyclopentane-1,2-diamine

1-[4-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-N-(2-ethylbutyl)cyclopentane-1,2-diamine (PubChem CID 66902891) has the molecular formula C26H45N5 and a molecular weight of 427.68 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-N-(2-ethylbutyl)cyclopentane-1,2-diamine.

Molecular Properties

• Compound Name: 1-[4-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-N-(2-ethylbutyl)cyclopentane-1,2-diamine
• PubChem CID: 66902891
• Molecular Formula: C26H45N5
• Molecular Weight: 427.68 g/mol
• Exact Mass: 427.37
• IUPAC Name: 1-[4-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-N-(2-ethylbutyl)cyclopentane-1,2-diamine
• SMILES: CCC(CC)CNC1CCCC1(N)c1nc2c(c(N3CCCCCC3)n1)CCCCC2
• InChI: InChI=1S/C26H45N5/c1-3-20(4-2)19-28-23-15-12-16-26(23,27)25-29-22-14-9-7-8-13-21(22)24(30-25)31-17-10-5-6-11-18-31/h20,23,28H,3-19,27H2,1-2H3
• InChIKey: XEOCCYYYVBRHLT-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 67.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.68
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-N-(2-ethylbutyl)cyclopentane-1,2-diamine?

The IUPAC name of 1-[4-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-N-(2-ethylbutyl)cyclopentane-1,2-diamine (CID 66902891) is 1-[4-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-N-(2-ethylbutyl)cyclopentane-1,2-diamine.

What is the SMILES notation for 1-[4-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-N-(2-ethylbutyl)cyclopentane-1,2-diamine?

The canonical SMILES for 1-[4-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-N-(2-ethylbutyl)cyclopentane-1,2-diamine is CCC(CC)CNC1CCCC1(N)c1nc2c(c(N3CCCCCC3)n1)CCCCC2.

What is the InChIKey of 1-[4-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-N-(2-ethylbutyl)cyclopentane-1,2-diamine?

The InChIKey is XEOCCYYYVBRHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45N5/c1-3-20(4-2)19-28-23-15-12-16-26(23,27)25-29-22-14-9-7-8-13-21(22)24(30-25)31-17-10-5-6-11-18-31/h20,23,28H,3-19,27H2,1-2H3.

What are the key properties of 1-[4-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-N-(2-ethylbutyl)cyclopentane-1,2-diamine?

1-[4-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-N-(2-ethylbutyl)cyclopentane-1,2-diamine has a molecular weight of 427.68 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-N-(2-ethylbutyl)cyclopentane-1,2-diamine is sourced from PubChem (CID 66902891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).