N-[3-(2-amino-8-bromo-5-oxopyrido[4,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide

C19H12BrClF2N6O4S — CID 170437524

About N-[3-(2-amino-8-bromo-5-oxopyrido[4,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide

N-[3-(2-amino-8-bromo-5-oxopyrido[4,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide (PubChem CID 170437524) has the molecular formula C19H12BrClF2N6O4S and a molecular weight of 573.76 g/mol. Its IUPAC name is N-[3-(2-amino-8-bromo-5-oxopyrido[4,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide.

Molecular Properties

• Compound Name: N-[3-(2-amino-8-bromo-5-oxopyrido[4,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
• PubChem CID: 170437524
• Molecular Formula: C19H12BrClF2N6O4S
• Molecular Weight: 573.76 g/mol
• Exact Mass: 571.95
• IUPAC Name: N-[3-(2-amino-8-bromo-5-oxopyrido[4,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
• SMILES: COc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(-n2cc(Br)c3nc(N)ncc3c2=O)c1F
• InChI: InChI=1S/C19H12BrClF2N6O4S/c1-33-17-13(4-8(21)5-25-17)34(31,32)28-12-3-2-11(22)16(14(12)23)29-7-10(20)15-9(18(29)30)6-26-19(24)27-15/h2-7,28H,1H3,(H2,24,26,27)
• InChIKey: KDEKLWYCECFAHI-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 142.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.76
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-8-bromo-5-oxopyrido[4,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide?

The IUPAC name of N-[3-(2-amino-8-bromo-5-oxopyrido[4,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide (CID 170437524) is N-[3-(2-amino-8-bromo-5-oxopyrido[4,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide.

What is the SMILES notation for N-[3-(2-amino-8-bromo-5-oxopyrido[4,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide?

The canonical SMILES for N-[3-(2-amino-8-bromo-5-oxopyrido[4,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide is COc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(-n2cc(Br)c3nc(N)ncc3c2=O)c1F.

What is the InChIKey of N-[3-(2-amino-8-bromo-5-oxopyrido[4,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide?

The InChIKey is KDEKLWYCECFAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrClF2N6O4S/c1-33-17-13(4-8(21)5-25-17)34(31,32)28-12-3-2-11(22)16(14(12)23)29-7-10(20)15-9(18(29)30)6-26-19(24)27-15/h2-7,28H,1H3,(H2,24,26,27).

What are the key properties of N-[3-(2-amino-8-bromo-5-oxopyrido[4,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide?

N-[3-(2-amino-8-bromo-5-oxopyrido[4,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide has a molecular weight of 573.76 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-amino-8-bromo-5-oxopyrido[4,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 170437524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).