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

C25H27FN4O3 — CID 166076560

IUPAC2-[[[4-[3-amino-4-methyl-2-(methyliminomethyl)phenyl]-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)ccc(C)c1N
InChIInChI=1S/C25H27FN4O3/c1-15-7-8-19(20(12-28-3)23(15)27)18-10-16(2)21(22(26)11-18)13-30(4)25(32,33)24-17(14-31)6-5-9-29-24/h5-12,14,32-33H,13,27H2,1-4H3/b28-12+
InChIKeyWVMPCUZUNBBJSF-KVSWJAHQSA-N
MW450.51 g/mol
LogP3.17
Rot. Bonds7

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

2-[[[4-[3-amino-4-methyl-2-(methyliminomethyl)phenyl]-2-fluoro-6-methylphenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde (PubChem CID 166076560) has the molecular formula C25H27FN4O3 and a molecular weight of 450.51 g/mol. Its IUPAC name is 2-[[[4-[3-amino-4-methyl-2-(methyliminomethyl)phenyl]-2-fluoro-6-methylphenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name2-[[[4-[3-amino-4-methyl-2-(methyliminomethyl)phenyl]-2-fluoro-6-methylphenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde
PubChem CID166076560
Molecular FormulaC25H27FN4O3
Molecular Weight450.51 g/mol
Exact Mass450.21
IUPAC Name2-[[[4-[3-amino-4-methyl-2-(methyliminomethyl)phenyl]-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)ccc(C)c1N
InChIInChI=1S/C25H27FN4O3/c1-15-7-8-19(20(12-28-3)23(15)27)18-10-16(2)21(22(26)11-18)13-30(4)25(32,33)24-17(14-31)6-5-9-29-24/h5-12,14,32-33H,13,27H2,1-4H3/b28-12+
InChIKeyWVMPCUZUNBBJSF-KVSWJAHQSA-N
XLogP3.17
TPSA112.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

4-[3-Amino-4-(2,4-difluorobenzoyl)pyridin-2-yl]-3-methylbenzoic acid
CID 24746460
2-Amino-4-(5-fluoro-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoic acid;ethane
CID 164541942
4-[3-[[2-Formyl-6-(trifluoromethyl)phenyl]methyl-methylamino]phenyl]pyridine-3-carboxylic acid
CID 165411630
CID 166076400
CID 166076400
6-[[2-Fluoro-4-[3-methanimidoyl-4-(methylamino)phenyl]phenyl]methyl]-7,7-dihydroxypyrrolo[3,4-b]pyridin-5-one
CID 166076446
CID 166076556
CID 166076556
2-[[[4-[2-Amino-3-(methyliminomethyl)-4-pyridinyl]-2-fluoro-6-methylphenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde
CID 166076779
CID 166076799
CID 166076799
2-[[[4-[3-Amino-2-(methyliminomethyl)phenyl]-2-fluoro-6-(2-methylpropoxy)phenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde
CID 166076816
6-[3-Amino-4-methyl-2-(methyliminomethyl)phenyl]-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 166076824
6-[[4-[3-Amino-2-(methyliminomethyl)phenyl]-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-ethenyl-7-hydroxypyrrolo[3,4-b]pyridin-5-one
CID 166076834
2-[[[4-[3-Amino-4-methyl-2-(methyliminomethyl)phenyl]-2-fluoro-6-(2-methylpropoxy)phenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde
CID 166076835

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-[3-amino-4-methyl-2-(methyliminomethyl)phenyl]-2-fluoro-6-methylphenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde?
The IUPAC name of 2-[[[4-[3-amino-4-methyl-2-(methyliminomethyl)phenyl]-2-fluoro-6-methylphenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde (CID 166076560) is 2-[[[4-[3-amino-4-methyl-2-(methyliminomethyl)phenyl]-2-fluoro-6-methylphenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde.
What is the SMILES notation for 2-[[[4-[3-amino-4-methyl-2-(methyliminomethyl)phenyl]-2-fluoro-6-methylphenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde?
The canonical SMILES for 2-[[[4-[3-amino-4-methyl-2-(methyliminomethyl)phenyl]-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)ccc(C)c1N.
What is the InChIKey of 2-[[[4-[3-amino-4-methyl-2-(methyliminomethyl)phenyl]-2-fluoro-6-methylphenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde?
The InChIKey is WVMPCUZUNBBJSF-KVSWJAHQSA-N. The full InChI is InChI=1S/C25H27FN4O3/c1-15-7-8-19(20(12-28-3)23(15)27)18-10-16(2)21(22(26)11-18)13-30(4)25(32,33)24-17(14-31)6-5-9-29-24/h5-12,14,32-33H,13,27H2,1-4H3/b28-12+.
What are the key properties of 2-[[[4-[3-amino-4-methyl-2-(methyliminomethyl)phenyl]-2-fluoro-6-methylphenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde?
2-[[[4-[3-amino-4-methyl-2-(methyliminomethyl)phenyl]-2-fluoro-6-methylphenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde has a molecular weight of 450.51 g/mol, XLogP of 3.17, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-[3-amino-4-methyl-2-(methyliminomethyl)phenyl]-2-fluoro-6-methylphenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde is sourced from PubChem (CID 166076560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).