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

C23H24FN5O3 — CID 166076779

IUPAC2-[[[4-[2-amino-3-(methyliminomethyl)-4-pyridinyl]-2-fluoro-6-methylphenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde
SMILESC/N=C/c1c(-c2cc(C)c(CN(C)C(O)(O)c3ncccc3C=O)c(F)c2)ccnc1N
InChIInChI=1S/C23H24FN5O3/c1-14-9-16(17-6-8-28-22(25)18(17)11-26-2)10-20(24)19(14)12-29(3)23(31,32)21-15(13-30)5-4-7-27-21/h4-11,13,31-32H,12H2,1-3H3,(H2,25,28)/b26-11+
InChIKeyRJRBDPHIGAQTFV-KBKYJPHKSA-N
MW437.48 g/mol
LogP2.26
Rot. Bonds7

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

2-[[[4-[2-amino-3-(methyliminomethyl)-4-pyridinyl]-2-fluoro-6-methylphenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde (PubChem CID 166076779) has the molecular formula C23H24FN5O3 and a molecular weight of 437.48 g/mol. Its IUPAC name is 2-[[[4-[2-amino-3-(methyliminomethyl)-4-pyridinyl]-2-fluoro-6-methylphenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name2-[[[4-[2-amino-3-(methyliminomethyl)-4-pyridinyl]-2-fluoro-6-methylphenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde
PubChem CID166076779
Molecular FormulaC23H24FN5O3
Molecular Weight437.48 g/mol
Exact Mass437.19
IUPAC Name2-[[[4-[2-amino-3-(methyliminomethyl)-4-pyridinyl]-2-fluoro-6-methylphenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde
SMILESC/N=C/c1c(-c2cc(C)c(CN(C)C(O)(O)c3ncccc3C=O)c(F)c2)ccnc1N
InChIInChI=1S/C23H24FN5O3/c1-14-9-16(17-6-8-28-22(25)18(17)11-26-2)10-20(24)19(14)12-29(3)23(31,32)21-15(13-30)5-4-7-27-21/h4-11,13,31-32H,12H2,1-3H3,(H2,25,28)/b26-11+
InChIKeyRJRBDPHIGAQTFV-KBKYJPHKSA-N
XLogP2.26
TPSA124.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[[4-[2-amino-3-(methyliminomethyl)-4-pyridinyl]-2-fluoro-6-methylphenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde with MolForge

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Related Compounds

[5-(4-{1-[(6-Aminopyridin-3-yl)carbonyl]pyrrolidin-3-yl}pyridin-2-yl)-2-fluorophenyl]methanol
CID 50955648
4-[3-(6-Amino-2-ethyl-3-pyridinyl)-2-ethyl-4-pyridinyl]-2-fluorobenzoic acid
CID 70213497
4-[3-(6-Amino-3-pyridinyl)-2-ethyl-4-pyridinyl]-2-fluorobenzoic acid
CID 70216110
4-[3-(6-Amino-3-pyridinyl)-2-methyl-4-pyridinyl]-2-fluorobenzoic acid
CID 70217270
4-[[2-Amino-6-(2-fluoro-5-methylphenyl)-3-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylic acid
CID 118219064
6-[[3-(5-Aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenyl]methyl]pyridine-3-carboxylic acid
CID 139439404
6-Aminopyridine-3-carboxylic acid;2-[4-(3-methylbutyl)phenyl]-5-(trifluoromethyl)pyridine
CID 144404817
2-[[[4-[3-Amino-4-methyl-2-(methyliminomethyl)phenyl]-2-fluoro-6-methylphenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde
CID 166076560
6-[2-Amino-3-(methyliminomethyl)-4-pyridinyl]-4,9-difluoro-10-hydroxy-1,12-diaza-9-boratetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,11(16),12,14-hexaen-17-one
CID 166076579
CID 171528015
CID 171528015
CID 171528060
CID 171528060
CID 171528364
CID 171528364

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-[2-amino-3-(methyliminomethyl)-4-pyridinyl]-2-fluoro-6-methylphenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde?
The IUPAC name of 2-[[[4-[2-amino-3-(methyliminomethyl)-4-pyridinyl]-2-fluoro-6-methylphenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde (CID 166076779) is 2-[[[4-[2-amino-3-(methyliminomethyl)-4-pyridinyl]-2-fluoro-6-methylphenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde.
What is the SMILES notation for 2-[[[4-[2-amino-3-(methyliminomethyl)-4-pyridinyl]-2-fluoro-6-methylphenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde?
The canonical SMILES for 2-[[[4-[2-amino-3-(methyliminomethyl)-4-pyridinyl]-2-fluoro-6-methylphenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde is C/N=C/c1c(-c2cc(C)c(CN(C)C(O)(O)c3ncccc3C=O)c(F)c2)ccnc1N.
What is the InChIKey of 2-[[[4-[2-amino-3-(methyliminomethyl)-4-pyridinyl]-2-fluoro-6-methylphenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde?
The InChIKey is RJRBDPHIGAQTFV-KBKYJPHKSA-N. The full InChI is InChI=1S/C23H24FN5O3/c1-14-9-16(17-6-8-28-22(25)18(17)11-26-2)10-20(24)19(14)12-29(3)23(31,32)21-15(13-30)5-4-7-27-21/h4-11,13,31-32H,12H2,1-3H3,(H2,25,28)/b26-11+.
What are the key properties of 2-[[[4-[2-amino-3-(methyliminomethyl)-4-pyridinyl]-2-fluoro-6-methylphenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde?
2-[[[4-[2-amino-3-(methyliminomethyl)-4-pyridinyl]-2-fluoro-6-methylphenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde has a molecular weight of 437.48 g/mol, XLogP of 2.26, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-[2-amino-3-(methyliminomethyl)-4-pyridinyl]-2-fluoro-6-methylphenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde is sourced from PubChem (CID 166076779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).