N-[3-(2-amino-8-methyl-5-oxopyrimido[4,5-d]pyridazin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide

C19H14ClF2N7O4S — CID 170437613

IUPACN-[3-(2-amino-8-methyl-5-oxopyrimido[4,5-d]pyridazin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(-n2nc(C)c3nc(N)ncc3c2=O)c1F
InChIInChI=1S/C19H14ClF2N7O4S/c1-8-15-10(7-25-19(23)26-15)18(30)29(27-8)16-11(21)3-4-12(14(16)22)28-34(31,32)13-5-9(20)6-24-17(13)33-2/h3-7,28H,1-2H3,(H2,23,25,26)
InChIKeyZIRASSMTSTYWDN-UHFFFAOYSA-N
MW509.88 g/mol
LogP2.20
Rot. Bonds5

About N-[3-(2-amino-8-methyl-5-oxopyrimido[4,5-d]pyridazin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide

N-[3-(2-amino-8-methyl-5-oxopyrimido[4,5-d]pyridazin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide (PubChem CID 170437613) has the molecular formula C19H14ClF2N7O4S and a molecular weight of 509.88 g/mol. Its IUPAC name is N-[3-(2-amino-8-methyl-5-oxopyrimido[4,5-d]pyridazin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[3-(2-amino-8-methyl-5-oxopyrimido[4,5-d]pyridazin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
PubChem CID170437613
Molecular FormulaC19H14ClF2N7O4S
Molecular Weight509.88 g/mol
Exact Mass509.05
IUPAC NameN-[3-(2-amino-8-methyl-5-oxopyrimido[4,5-d]pyridazin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(-n2nc(C)c3nc(N)ncc3c2=O)c1F
InChIInChI=1S/C19H14ClF2N7O4S/c1-8-15-10(7-25-19(23)26-15)18(30)29(27-8)16-11(21)3-4-12(14(16)22)28-34(31,32)13-5-9(20)6-24-17(13)33-2/h3-7,28H,1-2H3,(H2,23,25,26)
InChIKeyZIRASSMTSTYWDN-UHFFFAOYSA-N
XLogP2.20
TPSA154.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.88
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[3-(2-amino-8-methyl-5-oxopyrimido[4,5-d]pyridazin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-8-methyl-5-oxopyrimido[4,5-d]pyridazin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide?
The IUPAC name of N-[3-(2-amino-8-methyl-5-oxopyrimido[4,5-d]pyridazin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide (CID 170437613) is N-[3-(2-amino-8-methyl-5-oxopyrimido[4,5-d]pyridazin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide.
What is the SMILES notation for N-[3-(2-amino-8-methyl-5-oxopyrimido[4,5-d]pyridazin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide?
The canonical SMILES for N-[3-(2-amino-8-methyl-5-oxopyrimido[4,5-d]pyridazin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide is COc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(-n2nc(C)c3nc(N)ncc3c2=O)c1F.
What is the InChIKey of N-[3-(2-amino-8-methyl-5-oxopyrimido[4,5-d]pyridazin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide?
The InChIKey is ZIRASSMTSTYWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF2N7O4S/c1-8-15-10(7-25-19(23)26-15)18(30)29(27-8)16-11(21)3-4-12(14(16)22)28-34(31,32)13-5-9(20)6-24-17(13)33-2/h3-7,28H,1-2H3,(H2,23,25,26).
What are the key properties of N-[3-(2-amino-8-methyl-5-oxopyrimido[4,5-d]pyridazin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide?
N-[3-(2-amino-8-methyl-5-oxopyrimido[4,5-d]pyridazin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide has a molecular weight of 509.88 g/mol, XLogP of 2.20, 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-8-methyl-5-oxopyrimido[4,5-d]pyridazin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 170437613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).