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

C20H13F2N7O4S — CID 170437487

IUPACN-[3-(2-amino-5-oxopyrido[4,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-cyano-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(C#N)cc1S(=O)(=O)Nc1ccc(F)c(-n2ccc3nc(N)ncc3c2=O)c1F
InChIInChI=1S/C20H13F2N7O4S/c1-33-18-15(6-10(7-23)8-25-18)34(31,32)28-14-3-2-12(21)17(16(14)22)29-5-4-13-11(19(29)30)9-26-20(24)27-13/h2-6,8-9,28H,1H3,(H2,24,26,27)
InChIKeyGTKMJLDYAQOIHV-UHFFFAOYSA-N
MW485.43 g/mol
LogP1.72
Rot. Bonds5

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

N-[3-(2-amino-5-oxopyrido[4,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-cyano-2-methoxypyridine-3-sulfonamide (PubChem CID 170437487) has the molecular formula C20H13F2N7O4S and a molecular weight of 485.43 g/mol. Its IUPAC name is N-[3-(2-amino-5-oxopyrido[4,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-cyano-2-methoxypyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[3-(2-amino-5-oxopyrido[4,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-cyano-2-methoxypyridine-3-sulfonamide
PubChem CID170437487
Molecular FormulaC20H13F2N7O4S
Molecular Weight485.43 g/mol
Exact Mass485.07
IUPAC NameN-[3-(2-amino-5-oxopyrido[4,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-cyano-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(C#N)cc1S(=O)(=O)Nc1ccc(F)c(-n2ccc3nc(N)ncc3c2=O)c1F
InChIInChI=1S/C20H13F2N7O4S/c1-33-18-15(6-10(7-23)8-25-18)34(31,32)28-14-3-2-12(21)17(16(14)22)29-5-4-13-11(19(29)30)9-26-20(24)27-13/h2-6,8-9,28H,1H3,(H2,24,26,27)
InChIKeyGTKMJLDYAQOIHV-UHFFFAOYSA-N
XLogP1.72
TPSA165.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.43
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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-cyano-2-methoxypyridine-3-sulfonamide?
The IUPAC name of N-[3-(2-amino-5-oxopyrido[4,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-cyano-2-methoxypyridine-3-sulfonamide (CID 170437487) is N-[3-(2-amino-5-oxopyrido[4,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-cyano-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-cyano-2-methoxypyridine-3-sulfonamide?
The canonical SMILES for N-[3-(2-amino-5-oxopyrido[4,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-cyano-2-methoxypyridine-3-sulfonamide is COc1ncc(C#N)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-cyano-2-methoxypyridine-3-sulfonamide?
The InChIKey is GTKMJLDYAQOIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N7O4S/c1-33-18-15(6-10(7-23)8-25-18)34(31,32)28-14-3-2-12(21)17(16(14)22)29-5-4-13-11(19(29)30)9-26-20(24)27-13/h2-6,8-9,28H,1H3,(H2,24,26,27).
What are the key properties of N-[3-(2-amino-5-oxopyrido[4,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-cyano-2-methoxypyridine-3-sulfonamide?
N-[3-(2-amino-5-oxopyrido[4,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-cyano-2-methoxypyridine-3-sulfonamide has a molecular weight of 485.43 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 10 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-cyano-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 170437487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).