4-[[(3R)-3-ethyl-3-hydroxy-2H-1-benzofuran-5-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide

C29H35N7O3 — CID 156524214

About 4-[[(3R)-3-ethyl-3-hydroxy-2H-1-benzofuran-5-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide

4-[[(3R)-3-ethyl-3-hydroxy-2H-1-benzofuran-5-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide (PubChem CID 156524214) has the molecular formula C29H35N7O3 and a molecular weight of 529.65 g/mol. Its IUPAC name is 4-[[(3R)-3-ethyl-3-hydroxy-2H-1-benzofuran-5-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[[(3R)-3-ethyl-3-hydroxy-2H-1-benzofuran-5-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide
• PubChem CID: 156524214
• Molecular Formula: C29H35N7O3
• Molecular Weight: 529.65 g/mol
• Exact Mass: 529.28
• IUPAC Name: 4-[[(3R)-3-ethyl-3-hydroxy-2H-1-benzofuran-5-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide
• SMILES: C=CCNC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccc2c(c1)[C@](O)(CC)CO2
• InChI: InChI=1S/C29H35N7O3/c1-4-12-30-27(37)23-18-31-28(33-20-6-9-22(10-7-20)36-15-13-35(3)14-16-36)34-26(23)32-21-8-11-25-24(17-21)29(38,5-2)19-39-25/h4,6-11,17-18,38H,1,5,12-16,19H2,2-3H3,(H,30,37)(H2,31,32,33,34)/t29-/m0/s1
• InChIKey: LEIJPVJCSOXUNJ-LJAQVGFWSA-N
• XLogP: 3.62
• TPSA: 114.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.65
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-3-ethyl-3-hydroxy-2H-1-benzofuran-5-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide?

The IUPAC name of 4-[[(3R)-3-ethyl-3-hydroxy-2H-1-benzofuran-5-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide (CID 156524214) is 4-[[(3R)-3-ethyl-3-hydroxy-2H-1-benzofuran-5-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide.

What is the SMILES notation for 4-[[(3R)-3-ethyl-3-hydroxy-2H-1-benzofuran-5-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide?

The canonical SMILES for 4-[[(3R)-3-ethyl-3-hydroxy-2H-1-benzofuran-5-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide is C=CCNC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccc2c(c1)[C@](O)(CC)CO2.

What is the InChIKey of 4-[[(3R)-3-ethyl-3-hydroxy-2H-1-benzofuran-5-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide?

The InChIKey is LEIJPVJCSOXUNJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H35N7O3/c1-4-12-30-27(37)23-18-31-28(33-20-6-9-22(10-7-20)36-15-13-35(3)14-16-36)34-26(23)32-21-8-11-25-24(17-21)29(38,5-2)19-39-25/h4,6-11,17-18,38H,1,5,12-16,19H2,2-3H3,(H,30,37)(H2,31,32,33,34)/t29-/m0/s1.

What are the key properties of 4-[[(3R)-3-ethyl-3-hydroxy-2H-1-benzofuran-5-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide?

4-[[(3R)-3-ethyl-3-hydroxy-2H-1-benzofuran-5-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide has a molecular weight of 529.65 g/mol, XLogP of 3.62, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3R)-3-ethyl-3-hydroxy-2H-1-benzofuran-5-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide is sourced from PubChem (CID 156524214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).