2-chloro-7-[1-methyl-3-(pyridin-3-yloxymethyl)pyrazol-4-yl]-1,5-naphthyridine;7-[1-methyl-3-(pyridin-3-yloxymethyl)pyrazol-4-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine

C43H38ClN13O2 — CID 161001318

IUPAC2-chloro-7-[1-methyl-3-(pyridin-3-yloxymethyl)pyrazol-4-yl]-1,5-naphthyridine;7-[1-methyl-3-(pyridin-3-yloxymethyl)pyrazol-4-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine
SMILESCC(C)c1cnnc(Nc2ccc3ncc(-c4cn(C)nc4COc4cccnc4)cc3n2)c1.Cn1cc(-c2cnc3ccc(Cl)nc3c2)c(COc2cccnc2)n1
InChIInChI=1S/C25H24N8O.C18H14ClN5O/c1-16(2)17-10-25(31-28-12-17)30-24-7-6-21-22(29-24)9-18(11-27-21)20-14-33(3)32-23(20)15-34-19-5-4-8-26-13-19;1-24-10-14(17(23-24)11-25-13-3-2-6-20-9-13)12-7-16-15(21-8-12)4-5-18(19)22-16/h4-14,16H,15H2,1-3H3,(H,29,30,31);2-10H,11H2,1H3
InChIKeyTVXMIJQROQHXME-UHFFFAOYSA-N
MW804.32 g/mol
LogP8.32
Rot. Bonds11

About 2-chloro-7-[1-methyl-3-(pyridin-3-yloxymethyl)pyrazol-4-yl]-1,5-naphthyridine;7-[1-methyl-3-(pyridin-3-yloxymethyl)pyrazol-4-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine

2-chloro-7-[1-methyl-3-(pyridin-3-yloxymethyl)pyrazol-4-yl]-1,5-naphthyridine;7-[1-methyl-3-(pyridin-3-yloxymethyl)pyrazol-4-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine (PubChem CID 161001318) has the molecular formula C43H38ClN13O2 and a molecular weight of 804.32 g/mol. Its IUPAC name is 2-chloro-7-[1-methyl-3-(pyridin-3-yloxymethyl)pyrazol-4-yl]-1,5-naphthyridine;7-[1-methyl-3-(pyridin-3-yloxymethyl)pyrazol-4-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine.

Molecular Properties

Compound Name2-chloro-7-[1-methyl-3-(pyridin-3-yloxymethyl)pyrazol-4-yl]-1,5-naphthyridine;7-[1-methyl-3-(pyridin-3-yloxymethyl)pyrazol-4-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine
PubChem CID161001318
Molecular FormulaC43H38ClN13O2
Molecular Weight804.32 g/mol
Exact Mass803.30
IUPAC Name2-chloro-7-[1-methyl-3-(pyridin-3-yloxymethyl)pyrazol-4-yl]-1,5-naphthyridine;7-[1-methyl-3-(pyridin-3-yloxymethyl)pyrazol-4-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine
SMILESCC(C)c1cnnc(Nc2ccc3ncc(-c4cn(C)nc4COc4cccnc4)cc3n2)c1.Cn1cc(-c2cnc3ccc(Cl)nc3c2)c(COc2cccnc2)n1
InChIInChI=1S/C25H24N8O.C18H14ClN5O/c1-16(2)17-10-25(31-28-12-17)30-24-7-6-21-22(29-24)9-18(11-27-21)20-14-33(3)32-23(20)15-34-19-5-4-8-26-13-19;1-24-10-14(17(23-24)11-25-13-3-2-6-20-9-13)12-7-16-15(21-8-12)4-5-18(19)22-16/h4-14,16H,15H2,1-3H3,(H,29,30,31);2-10H,11H2,1H3
InChIKeyTVXMIJQROQHXME-UHFFFAOYSA-N
XLogP8.32
TPSA169.25 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.32
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-[1-methyl-3-(pyridin-3-yloxymethyl)pyrazol-4-yl]-1,5-naphthyridine;7-[1-methyl-3-(pyridin-3-yloxymethyl)pyrazol-4-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine?
The IUPAC name of 2-chloro-7-[1-methyl-3-(pyridin-3-yloxymethyl)pyrazol-4-yl]-1,5-naphthyridine;7-[1-methyl-3-(pyridin-3-yloxymethyl)pyrazol-4-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine (CID 161001318) is 2-chloro-7-[1-methyl-3-(pyridin-3-yloxymethyl)pyrazol-4-yl]-1,5-naphthyridine;7-[1-methyl-3-(pyridin-3-yloxymethyl)pyrazol-4-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine.
What is the SMILES notation for 2-chloro-7-[1-methyl-3-(pyridin-3-yloxymethyl)pyrazol-4-yl]-1,5-naphthyridine;7-[1-methyl-3-(pyridin-3-yloxymethyl)pyrazol-4-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine?
The canonical SMILES for 2-chloro-7-[1-methyl-3-(pyridin-3-yloxymethyl)pyrazol-4-yl]-1,5-naphthyridine;7-[1-methyl-3-(pyridin-3-yloxymethyl)pyrazol-4-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine is CC(C)c1cnnc(Nc2ccc3ncc(-c4cn(C)nc4COc4cccnc4)cc3n2)c1.Cn1cc(-c2cnc3ccc(Cl)nc3c2)c(COc2cccnc2)n1.
What is the InChIKey of 2-chloro-7-[1-methyl-3-(pyridin-3-yloxymethyl)pyrazol-4-yl]-1,5-naphthyridine;7-[1-methyl-3-(pyridin-3-yloxymethyl)pyrazol-4-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine?
The InChIKey is TVXMIJQROQHXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8O.C18H14ClN5O/c1-16(2)17-10-25(31-28-12-17)30-24-7-6-21-22(29-24)9-18(11-27-21)20-14-33(3)32-23(20)15-34-19-5-4-8-26-13-19;1-24-10-14(17(23-24)11-25-13-3-2-6-20-9-13)12-7-16-15(21-8-12)4-5-18(19)22-16/h4-14,16H,15H2,1-3H3,(H,29,30,31);2-10H,11H2,1H3.
What are the key properties of 2-chloro-7-[1-methyl-3-(pyridin-3-yloxymethyl)pyrazol-4-yl]-1,5-naphthyridine;7-[1-methyl-3-(pyridin-3-yloxymethyl)pyrazol-4-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine?
2-chloro-7-[1-methyl-3-(pyridin-3-yloxymethyl)pyrazol-4-yl]-1,5-naphthyridine;7-[1-methyl-3-(pyridin-3-yloxymethyl)pyrazol-4-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine has a molecular weight of 804.32 g/mol, XLogP of 8.32, 11 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-[1-methyl-3-(pyridin-3-yloxymethyl)pyrazol-4-yl]-1,5-naphthyridine;7-[1-methyl-3-(pyridin-3-yloxymethyl)pyrazol-4-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine is sourced from PubChem (CID 161001318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).