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

C19H13BrF2N6O4S — CID 170437533

IUPACN-[3-(2-amino-5-oxopyrido[4,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-bromo-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Br)cc1S(=O)(=O)Nc1ccc(F)c(-n2ccc3nc(N)ncc3c2=O)c1F
InChIInChI=1S/C19H13BrF2N6O4S/c1-32-17-14(6-9(20)7-24-17)33(30,31)27-13-3-2-11(21)16(15(13)22)28-5-4-12-10(18(28)29)8-25-19(23)26-12/h2-8,27H,1H3,(H2,23,25,26)
InChIKeyURGAVFMLLACAPT-UHFFFAOYSA-N
MW539.32 g/mol
LogP2.61
Rot. Bonds5

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

N-[3-(2-amino-5-oxopyrido[4,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-bromo-2-methoxypyridine-3-sulfonamide (PubChem CID 170437533) has the molecular formula C19H13BrF2N6O4S and a molecular weight of 539.32 g/mol. Its IUPAC name is N-[3-(2-amino-5-oxopyrido[4,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-bromo-2-methoxypyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[3-(2-amino-5-oxopyrido[4,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-bromo-2-methoxypyridine-3-sulfonamide
PubChem CID170437533
Molecular FormulaC19H13BrF2N6O4S
Molecular Weight539.32 g/mol
Exact Mass537.99
IUPAC NameN-[3-(2-amino-5-oxopyrido[4,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-bromo-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Br)cc1S(=O)(=O)Nc1ccc(F)c(-n2ccc3nc(N)ncc3c2=O)c1F
InChIInChI=1S/C19H13BrF2N6O4S/c1-32-17-14(6-9(20)7-24-17)33(30,31)27-13-3-2-11(21)16(15(13)22)28-5-4-12-10(18(28)29)8-25-19(23)26-12/h2-8,27H,1H3,(H2,23,25,26)
InChIKeyURGAVFMLLACAPT-UHFFFAOYSA-N
XLogP2.61
TPSA142.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.32
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-5-oxopyrido[4,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-bromo-2-methoxypyridine-3-sulfonamide?
The IUPAC name of N-[3-(2-amino-5-oxopyrido[4,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-bromo-2-methoxypyridine-3-sulfonamide (CID 170437533) is N-[3-(2-amino-5-oxopyrido[4,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-bromo-2-methoxypyridine-3-sulfonamide.
What is the SMILES notation for N-[3-(2-amino-5-oxopyrido[4,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-bromo-2-methoxypyridine-3-sulfonamide?
The canonical SMILES for N-[3-(2-amino-5-oxopyrido[4,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-bromo-2-methoxypyridine-3-sulfonamide is COc1ncc(Br)cc1S(=O)(=O)Nc1ccc(F)c(-n2ccc3nc(N)ncc3c2=O)c1F.
What is the InChIKey of N-[3-(2-amino-5-oxopyrido[4,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-bromo-2-methoxypyridine-3-sulfonamide?
The InChIKey is URGAVFMLLACAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrF2N6O4S/c1-32-17-14(6-9(20)7-24-17)33(30,31)27-13-3-2-11(21)16(15(13)22)28-5-4-12-10(18(28)29)8-25-19(23)26-12/h2-8,27H,1H3,(H2,23,25,26).
What are the key properties of N-[3-(2-amino-5-oxopyrido[4,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-bromo-2-methoxypyridine-3-sulfonamide?
N-[3-(2-amino-5-oxopyrido[4,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-bromo-2-methoxypyridine-3-sulfonamide has a molecular weight of 539.32 g/mol, XLogP of 2.61, 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-5-oxopyrido[4,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-bromo-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 170437533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).