3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxido-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide

C25H25F2N4O3S- — CID 87867334

About 3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxido-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide

3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxido-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide (PubChem CID 87867334) has the molecular formula C25H25F2N4O3S- and a molecular weight of 499.56 g/mol. Its IUPAC name is 3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxido-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxido-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide
• PubChem CID: 87867334
• Molecular Formula: C25H25F2N4O3S-
• Molecular Weight: 499.56 g/mol
• Exact Mass: 499.16
• IUPAC Name: 3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxido-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide
• SMILES: Cc1ccc(C(=O)NC(C)C)cc1-c1nc(S(C)=O)nc2c1CCN([O-])C2c1c(F)cccc1F
• InChI: InChI=1S/C25H25F2N4O3S/c1-13(2)28-24(32)15-9-8-14(3)17(12-15)21-16-10-11-31(33)23(20-18(26)6-5-7-19(20)27)22(16)30-25(29-21)35(4)34/h5-9,12-13,23H,10-11H2,1-4H3,(H,28,32)/q-1
• InChIKey: PCEKHKCEBOWBND-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 98.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.56
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxido-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide?

The IUPAC name of 3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxido-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide (CID 87867334) is 3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxido-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide.

What is the SMILES notation for 3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxido-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide?

The canonical SMILES for 3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxido-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide is Cc1ccc(C(=O)NC(C)C)cc1-c1nc(S(C)=O)nc2c1CCN([O-])C2c1c(F)cccc1F.

What is the InChIKey of 3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxido-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide?

The InChIKey is PCEKHKCEBOWBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N4O3S/c1-13(2)28-24(32)15-9-8-14(3)17(12-15)21-16-10-11-31(33)23(20-18(26)6-5-7-19(20)27)22(16)30-25(29-21)35(4)34/h5-9,12-13,23H,10-11H2,1-4H3,(H,28,32)/q-1.

What are the key properties of 3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxido-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide?

3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxido-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide has a molecular weight of 499.56 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxido-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 87867334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).