4-(azepan-1-yl)-N-[[1-[[4-(4-methylpent-2-enyl)cyclohex-3-en-1-yl]methyl]pyrrolidin-2-yl]methyl]pyrimidin-2-amine

C28H45N5 — CID 66903315

About 4-(azepan-1-yl)-N-[[1-[[4-(4-methylpent-2-enyl)cyclohex-3-en-1-yl]methyl]pyrrolidin-2-yl]methyl]pyrimidin-2-amine

4-(azepan-1-yl)-N-[[1-[[4-(4-methylpent-2-enyl)cyclohex-3-en-1-yl]methyl]pyrrolidin-2-yl]methyl]pyrimidin-2-amine (PubChem CID 66903315) has the molecular formula C28H45N5 and a molecular weight of 451.70 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[[1-[[4-(4-methylpent-2-enyl)cyclohex-3-en-1-yl]methyl]pyrrolidin-2-yl]methyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-(azepan-1-yl)-N-[[1-[[4-(4-methylpent-2-enyl)cyclohex-3-en-1-yl]methyl]pyrrolidin-2-yl]methyl]pyrimidin-2-amine
• PubChem CID: 66903315
• Molecular Formula: C28H45N5
• Molecular Weight: 451.70 g/mol
• Exact Mass: 451.37
• IUPAC Name: 4-(azepan-1-yl)-N-[[1-[[4-(4-methylpent-2-enyl)cyclohex-3-en-1-yl]methyl]pyrrolidin-2-yl]methyl]pyrimidin-2-amine
• SMILES: CC(C)C=CCC1=CCC(CN2CCCC2CNc2nccc(N3CCCCCC3)n2)CC1
• InChI: InChI=1S/C28H45N5/c1-23(2)9-7-10-24-12-14-25(15-13-24)22-33-20-8-11-26(33)21-30-28-29-17-16-27(31-28)32-18-5-3-4-6-19-32/h7,9,12,16-17,23,25-26H,3-6,8,10-11,13-15,18-22H2,1-2H3,(H,29,30,31)
• InChIKey: UIYNSPLRLCSYKW-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 44.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.70
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[[1-[[4-(4-methylpent-2-enyl)cyclohex-3-en-1-yl]methyl]pyrrolidin-2-yl]methyl]pyrimidin-2-amine?

The IUPAC name of 4-(azepan-1-yl)-N-[[1-[[4-(4-methylpent-2-enyl)cyclohex-3-en-1-yl]methyl]pyrrolidin-2-yl]methyl]pyrimidin-2-amine (CID 66903315) is 4-(azepan-1-yl)-N-[[1-[[4-(4-methylpent-2-enyl)cyclohex-3-en-1-yl]methyl]pyrrolidin-2-yl]methyl]pyrimidin-2-amine.

What is the SMILES notation for 4-(azepan-1-yl)-N-[[1-[[4-(4-methylpent-2-enyl)cyclohex-3-en-1-yl]methyl]pyrrolidin-2-yl]methyl]pyrimidin-2-amine?

The canonical SMILES for 4-(azepan-1-yl)-N-[[1-[[4-(4-methylpent-2-enyl)cyclohex-3-en-1-yl]methyl]pyrrolidin-2-yl]methyl]pyrimidin-2-amine is CC(C)C=CCC1=CCC(CN2CCCC2CNc2nccc(N3CCCCCC3)n2)CC1.

What is the InChIKey of 4-(azepan-1-yl)-N-[[1-[[4-(4-methylpent-2-enyl)cyclohex-3-en-1-yl]methyl]pyrrolidin-2-yl]methyl]pyrimidin-2-amine?

The InChIKey is UIYNSPLRLCSYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N5/c1-23(2)9-7-10-24-12-14-25(15-13-24)22-33-20-8-11-26(33)21-30-28-29-17-16-27(31-28)32-18-5-3-4-6-19-32/h7,9,12,16-17,23,25-26H,3-6,8,10-11,13-15,18-22H2,1-2H3,(H,29,30,31).

What are the key properties of 4-(azepan-1-yl)-N-[[1-[[4-(4-methylpent-2-enyl)cyclohex-3-en-1-yl]methyl]pyrrolidin-2-yl]methyl]pyrimidin-2-amine?

4-(azepan-1-yl)-N-[[1-[[4-(4-methylpent-2-enyl)cyclohex-3-en-1-yl]methyl]pyrrolidin-2-yl]methyl]pyrimidin-2-amine has a molecular weight of 451.70 g/mol, XLogP of 6.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(azepan-1-yl)-N-[[1-[[4-(4-methylpent-2-enyl)cyclohex-3-en-1-yl]methyl]pyrrolidin-2-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 66903315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).