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

C27H31FN4O4 — CID 166076816

IUPAC2-[[[4-[3-amino-2-(methyliminomethyl)phenyl]-2-fluoro-6-(2-methylpropoxy)phenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde
SMILESC/N=C/c1c(N)cccc1-c1cc(F)c(CN(C)C(O)(O)c2ncccc2C=O)c(OCC(C)C)c1
InChIInChI=1S/C27H31FN4O4/c1-17(2)16-36-25-12-19(20-8-5-9-24(29)21(20)13-30-3)11-23(28)22(25)14-32(4)27(34,35)26-18(15-33)7-6-10-31-26/h5-13,15,17,34-35H,14,16,29H2,1-4H3/b30-13+
InChIKeyHBYFVQVKBQSOIU-VVEOGCPPSA-N
MW494.57 g/mol
LogP3.59
Rot. Bonds10

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

2-[[[4-[3-amino-2-(methyliminomethyl)phenyl]-2-fluoro-6-(2-methylpropoxy)phenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde (PubChem CID 166076816) has the molecular formula C27H31FN4O4 and a molecular weight of 494.57 g/mol. Its IUPAC name is 2-[[[4-[3-amino-2-(methyliminomethyl)phenyl]-2-fluoro-6-(2-methylpropoxy)phenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name2-[[[4-[3-amino-2-(methyliminomethyl)phenyl]-2-fluoro-6-(2-methylpropoxy)phenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde
PubChem CID166076816
Molecular FormulaC27H31FN4O4
Molecular Weight494.57 g/mol
Exact Mass494.23
IUPAC Name2-[[[4-[3-amino-2-(methyliminomethyl)phenyl]-2-fluoro-6-(2-methylpropoxy)phenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde
SMILESC/N=C/c1c(N)cccc1-c1cc(F)c(CN(C)C(O)(O)c2ncccc2C=O)c(OCC(C)C)c1
InChIInChI=1S/C27H31FN4O4/c1-17(2)16-36-25-12-19(20-8-5-9-24(29)21(20)13-30-3)11-23(28)22(25)14-32(4)27(34,35)26-18(15-33)7-6-10-31-26/h5-13,15,17,34-35H,14,16,29H2,1-4H3/b30-13+
InChIKeyHBYFVQVKBQSOIU-VVEOGCPPSA-N
XLogP3.59
TPSA121.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.59
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
US10179769, Example 86
CID 77105324
US10179769, Example 96
CID 77105511
US9611221, Example 95
CID 77105701
US9611221, Example 85
CID 90253462
US9611221, Example 93
CID 90253476
US10179769, Example 94
CID 90253511
US10106534, Example 42
CID 118597646
US10106534, Example 118
CID 118597703
US10106534, Example 43
CID 118597720
US10106534, Example 102
CID 118597790
US10106534, Example 46
CID 118598278

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-[3-amino-2-(methyliminomethyl)phenyl]-2-fluoro-6-(2-methylpropoxy)phenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde?
The IUPAC name of 2-[[[4-[3-amino-2-(methyliminomethyl)phenyl]-2-fluoro-6-(2-methylpropoxy)phenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde (CID 166076816) is 2-[[[4-[3-amino-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-2-(methyliminomethyl)phenyl]-2-fluoro-6-(2-methylpropoxy)phenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde?
The canonical SMILES for 2-[[[4-[3-amino-2-(methyliminomethyl)phenyl]-2-fluoro-6-(2-methylpropoxy)phenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde is C/N=C/c1c(N)cccc1-c1cc(F)c(CN(C)C(O)(O)c2ncccc2C=O)c(OCC(C)C)c1.
What is the InChIKey of 2-[[[4-[3-amino-2-(methyliminomethyl)phenyl]-2-fluoro-6-(2-methylpropoxy)phenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde?
The InChIKey is HBYFVQVKBQSOIU-VVEOGCPPSA-N. The full InChI is InChI=1S/C27H31FN4O4/c1-17(2)16-36-25-12-19(20-8-5-9-24(29)21(20)13-30-3)11-23(28)22(25)14-32(4)27(34,35)26-18(15-33)7-6-10-31-26/h5-13,15,17,34-35H,14,16,29H2,1-4H3/b30-13+.
What are the key properties of 2-[[[4-[3-amino-2-(methyliminomethyl)phenyl]-2-fluoro-6-(2-methylpropoxy)phenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde?
2-[[[4-[3-amino-2-(methyliminomethyl)phenyl]-2-fluoro-6-(2-methylpropoxy)phenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde has a molecular weight of 494.57 g/mol, XLogP of 3.59, 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-2-(methyliminomethyl)phenyl]-2-fluoro-6-(2-methylpropoxy)phenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde is sourced from PubChem (CID 166076816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).