2-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-[2-[(4-methylphenyl)sulfonylamino]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C32H37FN8O4S — CID 171771822

About 2-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-[2-[(4-methylphenyl)sulfonylamino]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

2-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-[2-[(4-methylphenyl)sulfonylamino]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 171771822) has the molecular formula C32H37FN8O4S and a molecular weight of 648.77 g/mol. Its IUPAC name is 2-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-[2-[(4-methylphenyl)sulfonylamino]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-[2-[(4-methylphenyl)sulfonylamino]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 171771822
• Molecular Formula: C32H37FN8O4S
• Molecular Weight: 648.77 g/mol
• Exact Mass: 648.26
• IUPAC Name: 2-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-[2-[(4-methylphenyl)sulfonylamino]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=C(C(N)=O)c1cc(Nc2ncc(F)c(Nc3ccccc3NS(=O)(=O)c3ccc(C)cc3)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C32H37FN8O4S/c1-20-11-13-22(14-12-20)46(43,44)39-26-10-8-7-9-25(26)36-31-24(33)19-35-32(38-31)37-27-17-23(21(2)30(34)42)28(18-29(27)45-6)41(5)16-15-40(3)4/h7-14,17-19,39H,2,15-16H2,1,3-6H3,(H2,34,42)(H2,35,36,37,38)
• InChIKey: CHACDDAIKROOFK-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 154.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.77
LogP ≤ 5	4.72
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 2-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-[2-[(4-methylphenyl)sulfonylamino]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of 2-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-[2-[(4-methylphenyl)sulfonylamino]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 171771822) is 2-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-[2-[(4-methylphenyl)sulfonylamino]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for 2-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-[2-[(4-methylphenyl)sulfonylamino]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for 2-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-[2-[(4-methylphenyl)sulfonylamino]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=C(C(N)=O)c1cc(Nc2ncc(F)c(Nc3ccccc3NS(=O)(=O)c3ccc(C)cc3)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of 2-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-[2-[(4-methylphenyl)sulfonylamino]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is CHACDDAIKROOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN8O4S/c1-20-11-13-22(14-12-20)46(43,44)39-26-10-8-7-9-25(26)36-31-24(33)19-35-32(38-31)37-27-17-23(21(2)30(34)42)28(18-29(27)45-6)41(5)16-15-40(3)4/h7-14,17-19,39H,2,15-16H2,1,3-6H3,(H2,34,42)(H2,35,36,37,38).

What are the key properties of 2-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-[2-[(4-methylphenyl)sulfonylamino]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

2-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-[2-[(4-methylphenyl)sulfonylamino]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 648.77 g/mol, XLogP of 4.72, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-[2-[(4-methylphenyl)sulfonylamino]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 171771822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).