N-[3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]thiophene-3-carboxamide

C25H19F2N5O3S2 — CID 11950096

About N-[3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]thiophene-3-carboxamide

N-[3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]thiophene-3-carboxamide (PubChem CID 11950096) has the molecular formula C25H19F2N5O3S2 and a molecular weight of 539.59 g/mol. Its IUPAC name is N-[3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]thiophene-3-carboxamide
• PubChem CID: 11950096
• Molecular Formula: C25H19F2N5O3S2
• Molecular Weight: 539.59 g/mol
• Exact Mass: 539.09
• IUPAC Name: N-[3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]thiophene-3-carboxamide
• SMILES: Cc1ccc(NC(=O)c2ccsc2)cc1-c1nc(S(C)=O)nc2c1CNC(=O)N2c1c(F)cccc1F
• InChI: InChI=1S/C25H19F2N5O3S2/c1-13-6-7-15(29-23(33)14-8-9-36-12-14)10-16(13)20-17-11-28-25(34)32(21-18(26)4-3-5-19(21)27)22(17)31-24(30-20)37(2)35/h3-10,12H,11H2,1-2H3,(H,28,34)(H,29,33)
• InChIKey: AYCGKFJVJDIJLH-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.59
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]thiophene-3-carboxamide?

The IUPAC name of N-[3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]thiophene-3-carboxamide (CID 11950096) is N-[3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]thiophene-3-carboxamide.

What is the SMILES notation for N-[3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]thiophene-3-carboxamide?

The canonical SMILES for N-[3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]thiophene-3-carboxamide is Cc1ccc(NC(=O)c2ccsc2)cc1-c1nc(S(C)=O)nc2c1CNC(=O)N2c1c(F)cccc1F.

What is the InChIKey of N-[3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]thiophene-3-carboxamide?

The InChIKey is AYCGKFJVJDIJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N5O3S2/c1-13-6-7-15(29-23(33)14-8-9-36-12-14)10-16(13)20-17-11-28-25(34)32(21-18(26)4-3-5-19(21)27)22(17)31-24(30-20)37(2)35/h3-10,12H,11H2,1-2H3,(H,28,34)(H,29,33).

What are the key properties of N-[3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]thiophene-3-carboxamide?

N-[3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]thiophene-3-carboxamide has a molecular weight of 539.59 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]thiophene-3-carboxamide is sourced from PubChem (CID 11950096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).