N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-[2-(dimethylamino)ethoxy]-6-(1,1-dioxothian-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine

C26H32F3N5O3S — CID 175787762

About N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-[2-(dimethylamino)ethoxy]-6-(1,1-dioxothian-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine

N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-[2-(dimethylamino)ethoxy]-6-(1,1-dioxothian-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine (PubChem CID 175787762) has the molecular formula C26H32F3N5O3S and a molecular weight of 551.64 g/mol. Its IUPAC name is N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-[2-(dimethylamino)ethoxy]-6-(1,1-dioxothian-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-[2-(dimethylamino)ethoxy]-6-(1,1-dioxothian-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine
• PubChem CID: 175787762
• Molecular Formula: C26H32F3N5O3S
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.22
• IUPAC Name: N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-[2-(dimethylamino)ethoxy]-6-(1,1-dioxothian-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine
• SMILES: Cc1nc(NC(C)c2cccc(C(F)F)c2F)c2cc(C3CCS(=O)(=O)CC3)c(OCCN(C)C)nc2n1
• InChI: InChI=1S/C26H32F3N5O3S/c1-15(18-6-5-7-19(22(18)27)23(28)29)30-24-21-14-20(17-8-12-38(35,36)13-9-17)26(37-11-10-34(3)4)33-25(21)32-16(2)31-24/h5-7,14-15,17,23H,8-13H2,1-4H3,(H,30,31,32,33)
• InChIKey: JUFWGRWWVKJDOB-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 97.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-[2-(dimethylamino)ethoxy]-6-(1,1-dioxothian-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine?

The IUPAC name of N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-[2-(dimethylamino)ethoxy]-6-(1,1-dioxothian-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine (CID 175787762) is N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-[2-(dimethylamino)ethoxy]-6-(1,1-dioxothian-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-[2-(dimethylamino)ethoxy]-6-(1,1-dioxothian-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine?

The canonical SMILES for N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-[2-(dimethylamino)ethoxy]-6-(1,1-dioxothian-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine is Cc1nc(NC(C)c2cccc(C(F)F)c2F)c2cc(C3CCS(=O)(=O)CC3)c(OCCN(C)C)nc2n1.

What is the InChIKey of N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-[2-(dimethylamino)ethoxy]-6-(1,1-dioxothian-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine?

The InChIKey is JUFWGRWWVKJDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N5O3S/c1-15(18-6-5-7-19(22(18)27)23(28)29)30-24-21-14-20(17-8-12-38(35,36)13-9-17)26(37-11-10-34(3)4)33-25(21)32-16(2)31-24/h5-7,14-15,17,23H,8-13H2,1-4H3,(H,30,31,32,33).

What are the key properties of N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-[2-(dimethylamino)ethoxy]-6-(1,1-dioxothian-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine?

N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-[2-(dimethylamino)ethoxy]-6-(1,1-dioxothian-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 551.64 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-[2-(dimethylamino)ethoxy]-6-(1,1-dioxothian-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 175787762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).