N-[5-[[4-[2-(2-aminoethyl)-4-(1-benzofuran-6-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

C32H37N9O3 — CID 155152325

About N-[5-[[4-[2-(2-aminoethyl)-4-(1-benzofuran-6-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

N-[5-[[4-[2-(2-aminoethyl)-4-(1-benzofuran-6-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 155152325) has the molecular formula C32H37N9O3 and a molecular weight of 595.71 g/mol. Its IUPAC name is N-[5-[[4-[2-(2-aminoethyl)-4-(1-benzofuran-6-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-[2-(2-aminoethyl)-4-(1-benzofuran-6-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 155152325
• Molecular Formula: C32H37N9O3
• Molecular Weight: 595.71 g/mol
• Exact Mass: 595.30
• IUPAC Name: N-[5-[[4-[2-(2-aminoethyl)-4-(1-benzofuran-6-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3[nH]c(CCN)nc3-c3ccc4ccoc4c3)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C32H37N9O3/c1-6-29(42)35-23-18-24(27(43-5)19-25(23)41(4)15-14-40(2)3)37-32-34-13-10-22(36-32)31-30(38-28(39-31)9-12-33)21-8-7-20-11-16-44-26(20)17-21/h6-8,10-11,13,16-19H,1,9,12,14-15,33H2,2-5H3,(H,35,42)(H,38,39)(H,34,36,37)
• InChIKey: BVDSPFGNVMBQGR-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 150.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.71
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[2-(2-aminoethyl)-4-(1-benzofuran-6-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-[2-(2-aminoethyl)-4-(1-benzofuran-6-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 155152325) is N-[5-[[4-[2-(2-aminoethyl)-4-(1-benzofuran-6-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-[2-(2-aminoethyl)-4-(1-benzofuran-6-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-[2-(2-aminoethyl)-4-(1-benzofuran-6-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3[nH]c(CCN)nc3-c3ccc4ccoc4c3)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[5-[[4-[2-(2-aminoethyl)-4-(1-benzofuran-6-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is BVDSPFGNVMBQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N9O3/c1-6-29(42)35-23-18-24(27(43-5)19-25(23)41(4)15-14-40(2)3)37-32-34-13-10-22(36-32)31-30(38-28(39-31)9-12-33)21-8-7-20-11-16-44-26(20)17-21/h6-8,10-11,13,16-19H,1,9,12,14-15,33H2,2-5H3,(H,35,42)(H,38,39)(H,34,36,37).

What are the key properties of N-[5-[[4-[2-(2-aminoethyl)-4-(1-benzofuran-6-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[4-[2-(2-aminoethyl)-4-(1-benzofuran-6-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 595.71 g/mol, XLogP of 4.66, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[2-(2-aminoethyl)-4-(1-benzofuran-6-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 155152325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).