[2-chloro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]-methylcarbamic acid

C23H19ClN8O3 — CID 67503281

IUPAC[2-chloro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]-methylcarbamic acid
SMILESCOc1cnc2c(NCc3nnc4ccc(-c5ccc(N(C)C(=O)O)c(Cl)c5)nn34)ccnc2c1
InChIInChI=1S/C23H19ClN8O3/c1-31(23(33)34)19-5-3-13(9-15(19)24)16-4-6-20-28-29-21(32(20)30-16)12-26-17-7-8-25-18-10-14(35-2)11-27-22(17)18/h3-11H,12H2,1-2H3,(H,25,26)(H,33,34)
InChIKeyOMPKPMRDWKGQPK-UHFFFAOYSA-N
MW490.91 g/mol
LogP4.12
Rot. Bonds6

About [2-chloro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]-methylcarbamic acid

[2-chloro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]-methylcarbamic acid (PubChem CID 67503281) has the molecular formula C23H19ClN8O3 and a molecular weight of 490.91 g/mol. Its IUPAC name is [2-chloro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]-methylcarbamic acid.

Molecular Properties

Compound Name[2-chloro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]-methylcarbamic acid
PubChem CID67503281
Molecular FormulaC23H19ClN8O3
Molecular Weight490.91 g/mol
Exact Mass490.13
IUPAC Name[2-chloro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]-methylcarbamic acid
SMILESCOc1cnc2c(NCc3nnc4ccc(-c5ccc(N(C)C(=O)O)c(Cl)c5)nn34)ccnc2c1
InChIInChI=1S/C23H19ClN8O3/c1-31(23(33)34)19-5-3-13(9-15(19)24)16-4-6-20-28-29-21(32(20)30-16)12-26-17-7-8-25-18-10-14(35-2)11-27-22(17)18/h3-11H,12H2,1-2H3,(H,25,26)(H,33,34)
InChIKeyOMPKPMRDWKGQPK-UHFFFAOYSA-N
XLogP4.12
TPSA130.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.91
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [2-chloro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]-methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]-methylcarbamic acid?
The IUPAC name of [2-chloro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]-methylcarbamic acid (CID 67503281) is [2-chloro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]-methylcarbamic acid.
What is the SMILES notation for [2-chloro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]-methylcarbamic acid?
The canonical SMILES for [2-chloro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]-methylcarbamic acid is COc1cnc2c(NCc3nnc4ccc(-c5ccc(N(C)C(=O)O)c(Cl)c5)nn34)ccnc2c1.
What is the InChIKey of [2-chloro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]-methylcarbamic acid?
The InChIKey is OMPKPMRDWKGQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN8O3/c1-31(23(33)34)19-5-3-13(9-15(19)24)16-4-6-20-28-29-21(32(20)30-16)12-26-17-7-8-25-18-10-14(35-2)11-27-22(17)18/h3-11H,12H2,1-2H3,(H,25,26)(H,33,34).
What are the key properties of [2-chloro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]-methylcarbamic acid?
[2-chloro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]-methylcarbamic acid has a molecular weight of 490.91 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]-methylcarbamic acid is sourced from PubChem (CID 67503281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).