3-cyclohexyl-2-[[2-(ethylamino)-6-[4-(hydroxymethyl)imidazol-1-yl]pyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide

C27H34N8O2 — CID 20814589

About 3-cyclohexyl-2-[[2-(ethylamino)-6-[4-(hydroxymethyl)imidazol-1-yl]pyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide

3-cyclohexyl-2-[[2-(ethylamino)-6-[4-(hydroxymethyl)imidazol-1-yl]pyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide (PubChem CID 20814589) has the molecular formula C27H34N8O2 and a molecular weight of 502.62 g/mol. Its IUPAC name is 3-cyclohexyl-2-[[2-(ethylamino)-6-[4-(hydroxymethyl)imidazol-1-yl]pyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide.

Molecular Properties

• Compound Name: 3-cyclohexyl-2-[[2-(ethylamino)-6-[4-(hydroxymethyl)imidazol-1-yl]pyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide
• PubChem CID: 20814589
• Molecular Formula: C27H34N8O2
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.28
• IUPAC Name: 3-cyclohexyl-2-[[2-(ethylamino)-6-[4-(hydroxymethyl)imidazol-1-yl]pyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide
• SMILES: [C-]#[N+]c1ccc(CNC(=O)C(CC2CCCCC2)Nc2cc(-n3cnc(CO)c3)nc(NCC)n2)cc1
• InChI: InChI=1S/C27H34N8O2/c1-3-29-27-33-24(14-25(34-27)35-16-22(17-36)31-18-35)32-23(13-19-7-5-4-6-8-19)26(37)30-15-20-9-11-21(28-2)12-10-20/h9-12,14,16,18-19,23,36H,3-8,13,15,17H2,1H3,(H,30,37)(H2,29,32,33,34)
• InChIKey: BFEOXNZODQHKKE-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 121.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-[[2-(ethylamino)-6-[4-(hydroxymethyl)imidazol-1-yl]pyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide?

The IUPAC name of 3-cyclohexyl-2-[[2-(ethylamino)-6-[4-(hydroxymethyl)imidazol-1-yl]pyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide (CID 20814589) is 3-cyclohexyl-2-[[2-(ethylamino)-6-[4-(hydroxymethyl)imidazol-1-yl]pyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide.

What is the SMILES notation for 3-cyclohexyl-2-[[2-(ethylamino)-6-[4-(hydroxymethyl)imidazol-1-yl]pyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide?

The canonical SMILES for 3-cyclohexyl-2-[[2-(ethylamino)-6-[4-(hydroxymethyl)imidazol-1-yl]pyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide is [C-]#[N+]c1ccc(CNC(=O)C(CC2CCCCC2)Nc2cc(-n3cnc(CO)c3)nc(NCC)n2)cc1.

What is the InChIKey of 3-cyclohexyl-2-[[2-(ethylamino)-6-[4-(hydroxymethyl)imidazol-1-yl]pyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide?

The InChIKey is BFEOXNZODQHKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O2/c1-3-29-27-33-24(14-25(34-27)35-16-22(17-36)31-18-35)32-23(13-19-7-5-4-6-8-19)26(37)30-15-20-9-11-21(28-2)12-10-20/h9-12,14,16,18-19,23,36H,3-8,13,15,17H2,1H3,(H,30,37)(H2,29,32,33,34).

What are the key properties of 3-cyclohexyl-2-[[2-(ethylamino)-6-[4-(hydroxymethyl)imidazol-1-yl]pyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide?

3-cyclohexyl-2-[[2-(ethylamino)-6-[4-(hydroxymethyl)imidazol-1-yl]pyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide has a molecular weight of 502.62 g/mol, XLogP of 4.20, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-2-[[2-(ethylamino)-6-[4-(hydroxymethyl)imidazol-1-yl]pyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide is sourced from PubChem (CID 20814589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).