4-N-[1-[4-(difluoromethyl)-3-fluorothiophen-2-yl]ethyl]-2-N-methyl-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine;2-N-methyl-6-morpholin-4-yl-4-N-[1-[4-(trifluoromethyl)thiophen-2-yl]ethyl]pyrido[3,4-d]pyrimidine-2,4-diamine

C38H42F6N12O2S2 — CID 170171347

About 4-N-[1-[4-(difluoromethyl)-3-fluorothiophen-2-yl]ethyl]-2-N-methyl-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine;2-N-methyl-6-morpholin-4-yl-4-N-[1-[4-(trifluoromethyl)thiophen-2-yl]ethyl]pyrido[3,4-d]pyrimidine-2,4-diamine

4-N-[1-[4-(difluoromethyl)-3-fluorothiophen-2-yl]ethyl]-2-N-methyl-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine;2-N-methyl-6-morpholin-4-yl-4-N-[1-[4-(trifluoromethyl)thiophen-2-yl]ethyl]pyrido[3,4-d]pyrimidine-2,4-diamine (PubChem CID 170171347) has the molecular formula C38H42F6N12O2S2 and a molecular weight of 876.96 g/mol. Its IUPAC name is 4-N-[1-[4-(difluoromethyl)-3-fluorothiophen-2-yl]ethyl]-2-N-methyl-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine;2-N-methyl-6-morpholin-4-yl-4-N-[1-[4-(trifluoromethyl)thiophen-2-yl]ethyl]pyrido[3,4-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[1-[4-(difluoromethyl)-3-fluorothiophen-2-yl]ethyl]-2-N-methyl-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine;2-N-methyl-6-morpholin-4-yl-4-N-[1-[4-(trifluoromethyl)thiophen-2-yl]ethyl]pyrido[3,4-d]pyrimidine-2,4-diamine
• PubChem CID: 170171347
• Molecular Formula: C38H42F6N12O2S2
• Molecular Weight: 876.96 g/mol
• Exact Mass: 876.29
• IUPAC Name: 4-N-[1-[4-(difluoromethyl)-3-fluorothiophen-2-yl]ethyl]-2-N-methyl-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine;2-N-methyl-6-morpholin-4-yl-4-N-[1-[4-(trifluoromethyl)thiophen-2-yl]ethyl]pyrido[3,4-d]pyrimidine-2,4-diamine
• SMILES: CNc1nc(NC(C)c2cc(C(F)(F)F)cs2)c2cc(N3CCOCC3)ncc2n1.CNc1nc(NC(C)c2scc(C(F)F)c2F)c2cc(N3CCOCC3)ncc2n1
• InChI: InChI=1S/2C19H21F3N6OS/c1-11(15-7-12(10-30-15)19(20,21)22)25-17-13-8-16(28-3-5-29-6-4-28)24-9-14(13)26-18(23-2)27-17;1-10(16-15(20)12(9-30-16)17(21)22)25-18-11-7-14(28-3-5-29-6-4-28)24-8-13(11)26-19(23-2)27-18/h7-11H,3-6H2,1-2H3,(H2,23,25,26,27);7-10,17H,3-6H2,1-2H3,(H2,23,25,26,27)
• InChIKey: DFUGRCJDHWAEBV-UHFFFAOYSA-N
• XLogP: 8.37
• TPSA: 150.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.96
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-[4-(difluoromethyl)-3-fluorothiophen-2-yl]ethyl]-2-N-methyl-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine;2-N-methyl-6-morpholin-4-yl-4-N-[1-[4-(trifluoromethyl)thiophen-2-yl]ethyl]pyrido[3,4-d]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-[1-[4-(difluoromethyl)-3-fluorothiophen-2-yl]ethyl]-2-N-methyl-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine;2-N-methyl-6-morpholin-4-yl-4-N-[1-[4-(trifluoromethyl)thiophen-2-yl]ethyl]pyrido[3,4-d]pyrimidine-2,4-diamine (CID 170171347) is 4-N-[1-[4-(difluoromethyl)-3-fluorothiophen-2-yl]ethyl]-2-N-methyl-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine;2-N-methyl-6-morpholin-4-yl-4-N-[1-[4-(trifluoromethyl)thiophen-2-yl]ethyl]pyrido[3,4-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-[1-[4-(difluoromethyl)-3-fluorothiophen-2-yl]ethyl]-2-N-methyl-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine;2-N-methyl-6-morpholin-4-yl-4-N-[1-[4-(trifluoromethyl)thiophen-2-yl]ethyl]pyrido[3,4-d]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-[1-[4-(difluoromethyl)-3-fluorothiophen-2-yl]ethyl]-2-N-methyl-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine;2-N-methyl-6-morpholin-4-yl-4-N-[1-[4-(trifluoromethyl)thiophen-2-yl]ethyl]pyrido[3,4-d]pyrimidine-2,4-diamine is CNc1nc(NC(C)c2cc(C(F)(F)F)cs2)c2cc(N3CCOCC3)ncc2n1.CNc1nc(NC(C)c2scc(C(F)F)c2F)c2cc(N3CCOCC3)ncc2n1.

What is the InChIKey of 4-N-[1-[4-(difluoromethyl)-3-fluorothiophen-2-yl]ethyl]-2-N-methyl-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine;2-N-methyl-6-morpholin-4-yl-4-N-[1-[4-(trifluoromethyl)thiophen-2-yl]ethyl]pyrido[3,4-d]pyrimidine-2,4-diamine?

The InChIKey is DFUGRCJDHWAEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H21F3N6OS/c1-11(15-7-12(10-30-15)19(20,21)22)25-17-13-8-16(28-3-5-29-6-4-28)24-9-14(13)26-18(23-2)27-17;1-10(16-15(20)12(9-30-16)17(21)22)25-18-11-7-14(28-3-5-29-6-4-28)24-8-13(11)26-19(23-2)27-18/h7-11H,3-6H2,1-2H3,(H2,23,25,26,27);7-10,17H,3-6H2,1-2H3,(H2,23,25,26,27).

What are the key properties of 4-N-[1-[4-(difluoromethyl)-3-fluorothiophen-2-yl]ethyl]-2-N-methyl-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine;2-N-methyl-6-morpholin-4-yl-4-N-[1-[4-(trifluoromethyl)thiophen-2-yl]ethyl]pyrido[3,4-d]pyrimidine-2,4-diamine?

4-N-[1-[4-(difluoromethyl)-3-fluorothiophen-2-yl]ethyl]-2-N-methyl-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine;2-N-methyl-6-morpholin-4-yl-4-N-[1-[4-(trifluoromethyl)thiophen-2-yl]ethyl]pyrido[3,4-d]pyrimidine-2,4-diamine has a molecular weight of 876.96 g/mol, XLogP of 8.37, 11 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[1-[4-(difluoromethyl)-3-fluorothiophen-2-yl]ethyl]-2-N-methyl-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine;2-N-methyl-6-morpholin-4-yl-4-N-[1-[4-(trifluoromethyl)thiophen-2-yl]ethyl]pyrido[3,4-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 170171347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).