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

C27H35FN8O3S — CID 171778924

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(ethylsulfinylamino)anilino]-5-fluoropyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 171778924) has the molecular formula C27H35FN8O3S and a molecular weight of 570.70 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(ethylsulfinylamino)anilino]-5-fluoropyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(ethylsulfinylamino)anilino]-5-fluoropyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 171778924
• Molecular Formula: C27H35FN8O3S
• Molecular Weight: 570.70 g/mol
• Exact Mass: 570.25
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(ethylsulfinylamino)anilino]-5-fluoropyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(F)c(Nc3ccccc3NS(=O)CC)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C27H35FN8O3S/c1-7-25(37)30-21-15-22(24(39-6)16-23(21)36(5)14-13-35(3)4)32-27-29-17-18(28)26(33-27)31-19-11-9-10-12-20(19)34-40(38)8-2/h7,9-12,15-17,34H,1,8,13-14H2,2-6H3,(H,30,37)(H2,29,31,32,33)
• InChIKey: NVWSFELPBDAAKT-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 123.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.70
LogP ≤ 5	4.33
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-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(ethylsulfinylamino)anilino]-5-fluoropyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(ethylsulfinylamino)anilino]-5-fluoropyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 171778924) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(ethylsulfinylamino)anilino]-5-fluoropyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

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

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

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

The InChIKey is NVWSFELPBDAAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN8O3S/c1-7-25(37)30-21-15-22(24(39-6)16-23(21)36(5)14-13-35(3)4)32-27-29-17-18(28)26(33-27)31-19-11-9-10-12-20(19)34-40(38)8-2/h7,9-12,15-17,34H,1,8,13-14H2,2-6H3,(H,30,37)(H2,29,31,32,33).

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(ethylsulfinylamino)anilino]-5-fluoropyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 570.70 g/mol, XLogP of 4.33, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(ethylsulfinylamino)anilino]-5-fluoropyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 171778924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).