4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-2-[4-[9-methoxynonanoyl(methyl)amino]anilino]-N-prop-2-enylpyrimidine-5-carboxamide

C33H45N7O4 — CID 176767267

About 4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-2-[4-[9-methoxynonanoyl(methyl)amino]anilino]-N-prop-2-enylpyrimidine-5-carboxamide

4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-2-[4-[9-methoxynonanoyl(methyl)amino]anilino]-N-prop-2-enylpyrimidine-5-carboxamide (PubChem CID 176767267) has the molecular formula C33H45N7O4 and a molecular weight of 603.77 g/mol. Its IUPAC name is 4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-2-[4-[9-methoxynonanoyl(methyl)amino]anilino]-N-prop-2-enylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-2-[4-[9-methoxynonanoyl(methyl)amino]anilino]-N-prop-2-enylpyrimidine-5-carboxamide
• PubChem CID: 176767267
• Molecular Formula: C33H45N7O4
• Molecular Weight: 603.77 g/mol
• Exact Mass: 603.35
• IUPAC Name: 4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-2-[4-[9-methoxynonanoyl(methyl)amino]anilino]-N-prop-2-enylpyrimidine-5-carboxamide
• SMILES: C=CCNC(=O)c1cnc(Nc2ccc(N(C)C(=O)CCCCCCCCOC)cc2)nc1Nc1cccc(C(C)(C)O)n1
• InChI: InChI=1S/C33H45N7O4/c1-6-21-34-31(42)26-23-35-32(39-30(26)38-28-15-13-14-27(37-28)33(2,3)43)36-24-17-19-25(20-18-24)40(4)29(41)16-11-9-7-8-10-12-22-44-5/h6,13-15,17-20,23,43H,1,7-12,16,21-22H2,2-5H3,(H,34,42)(H2,35,36,37,38,39)
• InChIKey: DBDWUCXUBVUSFV-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 141.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.77
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-2-[4-[9-methoxynonanoyl(methyl)amino]anilino]-N-prop-2-enylpyrimidine-5-carboxamide?

The IUPAC name of 4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-2-[4-[9-methoxynonanoyl(methyl)amino]anilino]-N-prop-2-enylpyrimidine-5-carboxamide (CID 176767267) is 4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-2-[4-[9-methoxynonanoyl(methyl)amino]anilino]-N-prop-2-enylpyrimidine-5-carboxamide.

What is the SMILES notation for 4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-2-[4-[9-methoxynonanoyl(methyl)amino]anilino]-N-prop-2-enylpyrimidine-5-carboxamide?

The canonical SMILES for 4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-2-[4-[9-methoxynonanoyl(methyl)amino]anilino]-N-prop-2-enylpyrimidine-5-carboxamide is C=CCNC(=O)c1cnc(Nc2ccc(N(C)C(=O)CCCCCCCCOC)cc2)nc1Nc1cccc(C(C)(C)O)n1.

What is the InChIKey of 4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-2-[4-[9-methoxynonanoyl(methyl)amino]anilino]-N-prop-2-enylpyrimidine-5-carboxamide?

The InChIKey is DBDWUCXUBVUSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N7O4/c1-6-21-34-31(42)26-23-35-32(39-30(26)38-28-15-13-14-27(37-28)33(2,3)43)36-24-17-19-25(20-18-24)40(4)29(41)16-11-9-7-8-10-12-22-44-5/h6,13-15,17-20,23,43H,1,7-12,16,21-22H2,2-5H3,(H,34,42)(H2,35,36,37,38,39).

What are the key properties of 4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-2-[4-[9-methoxynonanoyl(methyl)amino]anilino]-N-prop-2-enylpyrimidine-5-carboxamide?

4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-2-[4-[9-methoxynonanoyl(methyl)amino]anilino]-N-prop-2-enylpyrimidine-5-carboxamide has a molecular weight of 603.77 g/mol, XLogP of 5.84, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-2-[4-[9-methoxynonanoyl(methyl)amino]anilino]-N-prop-2-enylpyrimidine-5-carboxamide is sourced from PubChem (CID 176767267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).