3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-1-methyl-1-[(1S)-1-phenylethyl]urea

C26H38N6O2 — CID 166804406

About 3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-1-methyl-1-[(1S)-1-phenylethyl]urea

3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-1-methyl-1-[(1S)-1-phenylethyl]urea (PubChem CID 166804406) has the molecular formula C26H38N6O2 and a molecular weight of 466.63 g/mol. Its IUPAC name is 3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-1-methyl-1-[(1S)-1-phenylethyl]urea.

Molecular Properties

• Compound Name: 3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-1-methyl-1-[(1S)-1-phenylethyl]urea
• PubChem CID: 166804406
• Molecular Formula: C26H38N6O2
• Molecular Weight: 466.63 g/mol
• Exact Mass: 466.31
• IUPAC Name: 3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-1-methyl-1-[(1S)-1-phenylethyl]urea
• SMILES: Cc1nc(/C(N)=C(\CNC(=O)N(C)[C@@H](C)c2ccccc2)N(C)N)ccc1OC1CCCCC1
• InChI: InChI=1S/C26H38N6O2/c1-18-24(34-21-13-9-6-10-14-21)16-15-22(30-18)25(27)23(32(4)28)17-29-26(33)31(3)19(2)20-11-7-5-8-12-20/h5,7-8,11-12,15-16,19,21H,6,9-10,13-14,17,27-28H2,1-4H3,(H,29,33)/b25-23-/t19-/m0/s1
• InChIKey: VPKVOBADSUAFNO-VWOFGYOZSA-N
• XLogP: 3.94
• TPSA: 109.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.63
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-1-methyl-1-[(1S)-1-phenylethyl]urea?

The IUPAC name of 3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-1-methyl-1-[(1S)-1-phenylethyl]urea (CID 166804406) is 3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-1-methyl-1-[(1S)-1-phenylethyl]urea.

What is the SMILES notation for 3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-1-methyl-1-[(1S)-1-phenylethyl]urea?

The canonical SMILES for 3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-1-methyl-1-[(1S)-1-phenylethyl]urea is Cc1nc(/C(N)=C(\CNC(=O)N(C)[C@@H](C)c2ccccc2)N(C)N)ccc1OC1CCCCC1.

What is the InChIKey of 3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-1-methyl-1-[(1S)-1-phenylethyl]urea?

The InChIKey is VPKVOBADSUAFNO-VWOFGYOZSA-N. The full InChI is InChI=1S/C26H38N6O2/c1-18-24(34-21-13-9-6-10-14-21)16-15-22(30-18)25(27)23(32(4)28)17-29-26(33)31(3)19(2)20-11-7-5-8-12-20/h5,7-8,11-12,15-16,19,21H,6,9-10,13-14,17,27-28H2,1-4H3,(H,29,33)/b25-23-/t19-/m0/s1.

What are the key properties of 3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-1-methyl-1-[(1S)-1-phenylethyl]urea?

3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-1-methyl-1-[(1S)-1-phenylethyl]urea has a molecular weight of 466.63 g/mol, XLogP of 3.94, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-1-methyl-1-[(1S)-1-phenylethyl]urea is sourced from PubChem (CID 166804406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).