2-[[[4-[3-amino-4-methyl-2-(methyliminomethyl)phenyl]-2-fluoro-6-(2-methylpropoxy)phenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde

C28H33FN4O4 — CID 166076835

IUPAC2-[[[4-[3-amino-4-methyl-2-(methyliminomethyl)phenyl]-2-fluoro-6-(2-methylpropoxy)phenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde
SMILESC/N=C/c1c(-c2cc(F)c(CN(C)C(O)(O)c3ncccc3C=O)c(OCC(C)C)c2)ccc(C)c1N
InChIInChI=1S/C28H33FN4O4/c1-17(2)16-37-25-12-20(21-9-8-18(3)26(30)22(21)13-31-4)11-24(29)23(25)14-33(5)28(35,36)27-19(15-34)7-6-10-32-27/h6-13,15,17,35-36H,14,16,30H2,1-5H3/b31-13+
InChIKeyJXWGAOVBHLQTAD-IURWMYGYSA-N
MW508.59 g/mol
LogP3.90
Rot. Bonds10

About 2-[[[4-[3-amino-4-methyl-2-(methyliminomethyl)phenyl]-2-fluoro-6-(2-methylpropoxy)phenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde

2-[[[4-[3-amino-4-methyl-2-(methyliminomethyl)phenyl]-2-fluoro-6-(2-methylpropoxy)phenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde (PubChem CID 166076835) has the molecular formula C28H33FN4O4 and a molecular weight of 508.59 g/mol. Its IUPAC name is 2-[[[4-[3-amino-4-methyl-2-(methyliminomethyl)phenyl]-2-fluoro-6-(2-methylpropoxy)phenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name2-[[[4-[3-amino-4-methyl-2-(methyliminomethyl)phenyl]-2-fluoro-6-(2-methylpropoxy)phenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde
PubChem CID166076835
Molecular FormulaC28H33FN4O4
Molecular Weight508.59 g/mol
Exact Mass508.25
IUPAC Name2-[[[4-[3-amino-4-methyl-2-(methyliminomethyl)phenyl]-2-fluoro-6-(2-methylpropoxy)phenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde
SMILESC/N=C/c1c(-c2cc(F)c(CN(C)C(O)(O)c3ncccc3C=O)c(OCC(C)C)c2)ccc(C)c1N
InChIInChI=1S/C28H33FN4O4/c1-17(2)16-37-25-12-20(21-9-8-18(3)26(30)22(21)13-31-4)11-24(29)23(25)14-33(5)28(35,36)27-19(15-34)7-6-10-32-27/h6-13,15,17,35-36H,14,16,30H2,1-5H3/b31-13+
InChIKeyJXWGAOVBHLQTAD-IURWMYGYSA-N
XLogP3.90
TPSA121.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.59
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[[6-(5-Ethoxy-2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid
CID 25187573
US10106534, Example 42
CID 118597646
US10106534, Example 43
CID 118597720
1-[[2-Fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(5-methylpyridine-2-carbonyl)amino]phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid
CID 155288153
6-[[3-[3-[3-Fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylic acid
CID 155288175
4-[[2-Fluoro-4-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]butanoic acid
CID 155288301
N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide
CID 155288334
(3S)-1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 155379261
Methyl 6-[[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate
CID 155379329
N-[3-[3-[4-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide
CID 155379331
1-[[2-Fluoro-4-[3-[3-[[5-(2-hydroxyethylcarbamoyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid
CID 155379422
6-[[3-[3-[4-(Aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylic acid
CID 155379431

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-[3-amino-4-methyl-2-(methyliminomethyl)phenyl]-2-fluoro-6-(2-methylpropoxy)phenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde?
The IUPAC name of 2-[[[4-[3-amino-4-methyl-2-(methyliminomethyl)phenyl]-2-fluoro-6-(2-methylpropoxy)phenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde (CID 166076835) is 2-[[[4-[3-amino-4-methyl-2-(methyliminomethyl)phenyl]-2-fluoro-6-(2-methylpropoxy)phenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde.
What is the SMILES notation for 2-[[[4-[3-amino-4-methyl-2-(methyliminomethyl)phenyl]-2-fluoro-6-(2-methylpropoxy)phenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde?
The canonical SMILES for 2-[[[4-[3-amino-4-methyl-2-(methyliminomethyl)phenyl]-2-fluoro-6-(2-methylpropoxy)phenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde is C/N=C/c1c(-c2cc(F)c(CN(C)C(O)(O)c3ncccc3C=O)c(OCC(C)C)c2)ccc(C)c1N.
What is the InChIKey of 2-[[[4-[3-amino-4-methyl-2-(methyliminomethyl)phenyl]-2-fluoro-6-(2-methylpropoxy)phenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde?
The InChIKey is JXWGAOVBHLQTAD-IURWMYGYSA-N. The full InChI is InChI=1S/C28H33FN4O4/c1-17(2)16-37-25-12-20(21-9-8-18(3)26(30)22(21)13-31-4)11-24(29)23(25)14-33(5)28(35,36)27-19(15-34)7-6-10-32-27/h6-13,15,17,35-36H,14,16,30H2,1-5H3/b31-13+.
What are the key properties of 2-[[[4-[3-amino-4-methyl-2-(methyliminomethyl)phenyl]-2-fluoro-6-(2-methylpropoxy)phenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde?
2-[[[4-[3-amino-4-methyl-2-(methyliminomethyl)phenyl]-2-fluoro-6-(2-methylpropoxy)phenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde has a molecular weight of 508.59 g/mol, XLogP of 3.90, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-[3-amino-4-methyl-2-(methyliminomethyl)phenyl]-2-fluoro-6-(2-methylpropoxy)phenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde is sourced from PubChem (CID 166076835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).