N-[5-[[4-[2-(benzenesulfinamido)anilino]-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

C31H35FN8O3S — CID 171778944

About N-[5-[[4-[2-(benzenesulfinamido)anilino]-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

N-[5-[[4-[2-(benzenesulfinamido)anilino]-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 171778944) has the molecular formula C31H35FN8O3S and a molecular weight of 618.74 g/mol. Its IUPAC name is N-[5-[[4-[2-(benzenesulfinamido)anilino]-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-[2-(benzenesulfinamido)anilino]-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 171778944
• Molecular Formula: C31H35FN8O3S
• Molecular Weight: 618.74 g/mol
• Exact Mass: 618.25
• IUPAC Name: N-[5-[[4-[2-(benzenesulfinamido)anilino]-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(F)c(Nc3ccccc3NS(=O)c3ccccc3)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C31H35FN8O3S/c1-6-29(41)34-25-18-26(28(43-5)19-27(25)40(4)17-16-39(2)3)36-31-33-20-22(32)30(37-31)35-23-14-10-11-15-24(23)38-44(42)21-12-8-7-9-13-21/h6-15,18-20,38H,1,16-17H2,2-5H3,(H,34,41)(H2,33,35,36,37)
• InChIKey: NANAYNSXSSVOEQ-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 123.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.74
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	4
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 N-[5-[[4-[2-(benzenesulfinamido)anilino]-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-[2-(benzenesulfinamido)anilino]-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 171778944) is N-[5-[[4-[2-(benzenesulfinamido)anilino]-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-[2-(benzenesulfinamido)anilino]-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-[2-(benzenesulfinamido)anilino]-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(F)c(Nc3ccccc3NS(=O)c3ccccc3)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[5-[[4-[2-(benzenesulfinamido)anilino]-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is NANAYNSXSSVOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN8O3S/c1-6-29(41)34-25-18-26(28(43-5)19-27(25)40(4)17-16-39(2)3)36-31-33-20-22(32)30(37-31)35-23-14-10-11-15-24(23)38-44(42)21-12-8-7-9-13-21/h6-15,18-20,38H,1,16-17H2,2-5H3,(H,34,41)(H2,33,35,36,37).

What are the key properties of N-[5-[[4-[2-(benzenesulfinamido)anilino]-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[4-[2-(benzenesulfinamido)anilino]-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 618.74 g/mol, XLogP of 5.37, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[2-(benzenesulfinamido)anilino]-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 171778944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).