4-(1-benzofuran-3-yl)-2-[2-methoxy-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylic acid

C30H32N6O5 — CID 118607825

About 4-(1-benzofuran-3-yl)-2-[2-methoxy-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylic acid

4-(1-benzofuran-3-yl)-2-[2-methoxy-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylic acid (PubChem CID 118607825) has the molecular formula C30H32N6O5 and a molecular weight of 556.62 g/mol. Its IUPAC name is 4-(1-benzofuran-3-yl)-2-[2-methoxy-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-(1-benzofuran-3-yl)-2-[2-methoxy-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylic acid
• PubChem CID: 118607825
• Molecular Formula: C30H32N6O5
• Molecular Weight: 556.62 g/mol
• Exact Mass: 556.24
• IUPAC Name: 4-(1-benzofuran-3-yl)-2-[2-methoxy-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylic acid
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(C(=O)O)c(-c3coc4ccccc34)n2)c(OC)cc1N(C)CC1CCCN1C
• InChI: InChI=1S/C30H32N6O5/c1-5-27(37)32-22-13-23(26(40-4)14-24(22)36(3)16-18-9-8-12-35(18)2)33-30-31-15-20(29(38)39)28(34-30)21-17-41-25-11-7-6-10-19(21)25/h5-7,10-11,13-15,17-18H,1,8-9,12,16H2,2-4H3,(H,32,37)(H,38,39)(H,31,33,34)
• InChIKey: PNACAWOTNGLPHM-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 133.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.62
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-3-yl)-2-[2-methoxy-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylic acid?

The IUPAC name of 4-(1-benzofuran-3-yl)-2-[2-methoxy-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylic acid (CID 118607825) is 4-(1-benzofuran-3-yl)-2-[2-methoxy-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 4-(1-benzofuran-3-yl)-2-[2-methoxy-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylic acid?

The canonical SMILES for 4-(1-benzofuran-3-yl)-2-[2-methoxy-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylic acid is C=CC(=O)Nc1cc(Nc2ncc(C(=O)O)c(-c3coc4ccccc34)n2)c(OC)cc1N(C)CC1CCCN1C.

What is the InChIKey of 4-(1-benzofuran-3-yl)-2-[2-methoxy-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylic acid?

The InChIKey is PNACAWOTNGLPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O5/c1-5-27(37)32-22-13-23(26(40-4)14-24(22)36(3)16-18-9-8-12-35(18)2)33-30-31-15-20(29(38)39)28(34-30)21-17-41-25-11-7-6-10-19(21)25/h5-7,10-11,13-15,17-18H,1,8-9,12,16H2,2-4H3,(H,32,37)(H,38,39)(H,31,33,34).

What are the key properties of 4-(1-benzofuran-3-yl)-2-[2-methoxy-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylic acid?

4-(1-benzofuran-3-yl)-2-[2-methoxy-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylic acid has a molecular weight of 556.62 g/mol, XLogP of 5.00, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-benzofuran-3-yl)-2-[2-methoxy-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 118607825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).