4-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-2-N-[1-(oxetan-2-ylmethyl)pyrazol-3-yl]-5-propylpyridine-2,4-diamine

C25H30N8O2 — CID 166799171

IUPAC4-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-2-N-[1-(oxetan-2-ylmethyl)pyrazol-3-yl]-5-propylpyridine-2,4-diamine
SMILESCCCc1cnc(Nc2ccn(CC3CCO3)n2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIInChI=1S/C25H30N8O2/c1-4-6-17-14-26-23(29-22-9-11-33(30-22)15-18-10-12-35-18)13-21(17)28-20-8-5-7-19(24(20)34-3)25-27-16-32(2)31-25/h5,7-9,11,13-14,16,18H,4,6,10,12,15H2,1-3H3,(H2,26,28,29,30)
InChIKeyKIKVGJJPBNTMGG-UHFFFAOYSA-N
MW474.57 g/mol
LogP4.31
Rot. Bonds10

About 4-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-2-N-[1-(oxetan-2-ylmethyl)pyrazol-3-yl]-5-propylpyridine-2,4-diamine

4-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-2-N-[1-(oxetan-2-ylmethyl)pyrazol-3-yl]-5-propylpyridine-2,4-diamine (PubChem CID 166799171) has the molecular formula C25H30N8O2 and a molecular weight of 474.57 g/mol. Its IUPAC name is 4-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-2-N-[1-(oxetan-2-ylmethyl)pyrazol-3-yl]-5-propylpyridine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-2-N-[1-(oxetan-2-ylmethyl)pyrazol-3-yl]-5-propylpyridine-2,4-diamine
PubChem CID166799171
Molecular FormulaC25H30N8O2
Molecular Weight474.57 g/mol
Exact Mass474.25
IUPAC Name4-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-2-N-[1-(oxetan-2-ylmethyl)pyrazol-3-yl]-5-propylpyridine-2,4-diamine
SMILESCCCc1cnc(Nc2ccn(CC3CCO3)n2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIInChI=1S/C25H30N8O2/c1-4-6-17-14-26-23(29-22-9-11-33(30-22)15-18-10-12-35-18)13-21(17)28-20-8-5-7-19(24(20)34-3)25-27-16-32(2)31-25/h5,7-9,11,13-14,16,18H,4,6,10,12,15H2,1-3H3,(H2,26,28,29,30)
InChIKeyKIKVGJJPBNTMGG-UHFFFAOYSA-N
XLogP4.31
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-2-N-[1-(oxetan-2-ylmethyl)pyrazol-3-yl]-5-propylpyridine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-2-N-[1-(oxetan-2-ylmethyl)pyrazol-3-yl]-5-propylpyridine-2,4-diamine?
The IUPAC name of 4-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-2-N-[1-(oxetan-2-ylmethyl)pyrazol-3-yl]-5-propylpyridine-2,4-diamine (CID 166799171) is 4-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-2-N-[1-(oxetan-2-ylmethyl)pyrazol-3-yl]-5-propylpyridine-2,4-diamine.
What is the SMILES notation for 4-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-2-N-[1-(oxetan-2-ylmethyl)pyrazol-3-yl]-5-propylpyridine-2,4-diamine?
The canonical SMILES for 4-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-2-N-[1-(oxetan-2-ylmethyl)pyrazol-3-yl]-5-propylpyridine-2,4-diamine is CCCc1cnc(Nc2ccn(CC3CCO3)n2)cc1Nc1cccc(-c2ncn(C)n2)c1OC.
What is the InChIKey of 4-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-2-N-[1-(oxetan-2-ylmethyl)pyrazol-3-yl]-5-propylpyridine-2,4-diamine?
The InChIKey is KIKVGJJPBNTMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O2/c1-4-6-17-14-26-23(29-22-9-11-33(30-22)15-18-10-12-35-18)13-21(17)28-20-8-5-7-19(24(20)34-3)25-27-16-32(2)31-25/h5,7-9,11,13-14,16,18H,4,6,10,12,15H2,1-3H3,(H2,26,28,29,30).
What are the key properties of 4-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-2-N-[1-(oxetan-2-ylmethyl)pyrazol-3-yl]-5-propylpyridine-2,4-diamine?
4-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-2-N-[1-(oxetan-2-ylmethyl)pyrazol-3-yl]-5-propylpyridine-2,4-diamine has a molecular weight of 474.57 g/mol, XLogP of 4.31, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-2-N-[1-(oxetan-2-ylmethyl)pyrazol-3-yl]-5-propylpyridine-2,4-diamine is sourced from PubChem (CID 166799171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).