N-[3-(7-amino-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide

C19H14ClF2N7O5S — CID 170437592

About N-[3-(7-amino-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide

N-[3-(7-amino-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide (PubChem CID 170437592) has the molecular formula C19H14ClF2N7O5S and a molecular weight of 525.88 g/mol. Its IUPAC name is N-[3-(7-amino-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide.

Molecular Properties

• Compound Name: N-[3-(7-amino-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
• PubChem CID: 170437592
• Molecular Formula: C19H14ClF2N7O5S
• Molecular Weight: 525.88 g/mol
• Exact Mass: 525.04
• IUPAC Name: N-[3-(7-amino-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
• SMILES: COc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(-n2c(=O)c3cnc(N)nc3n(C)c2=O)c1F
• InChI: InChI=1S/C19H14ClF2N7O5S/c1-28-15-9(7-25-18(23)26-15)17(30)29(19(28)31)14-10(21)3-4-11(13(14)22)27-35(32,33)12-5-8(20)6-24-16(12)34-2/h3-7,27H,1-2H3,(H2,23,25,26)
• InChIKey: BSIYREORWGIWSK-UHFFFAOYSA-N
• XLogP: 1.20
• TPSA: 164.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.88
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[3-(7-amino-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide?

The IUPAC name of N-[3-(7-amino-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide (CID 170437592) is N-[3-(7-amino-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide.

What is the SMILES notation for N-[3-(7-amino-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide?

The canonical SMILES for N-[3-(7-amino-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide is COc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(-n2c(=O)c3cnc(N)nc3n(C)c2=O)c1F.

What is the InChIKey of N-[3-(7-amino-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide?

The InChIKey is BSIYREORWGIWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF2N7O5S/c1-28-15-9(7-25-18(23)26-15)17(30)29(19(28)31)14-10(21)3-4-11(13(14)22)27-35(32,33)12-5-8(20)6-24-16(12)34-2/h3-7,27H,1-2H3,(H2,23,25,26).

What are the key properties of N-[3-(7-amino-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide?

N-[3-(7-amino-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide has a molecular weight of 525.88 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(7-amino-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 170437592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).