4-[(1E,3Z)-1,4-diamino-4-[5-[2-(2-methoxypropan-2-yl)-4-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]pyridine-2-carbaldehyde

C26H28N4O2 — CID 168930521

IUPAC4-[(1E,3Z)-1,4-diamino-4-[5-[2-(2-methoxypropan-2-yl)-4-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]pyridine-2-carbaldehyde
SMILESCOC(C)(C)c1cc(-c2ccc(C)c(/C(N)=C/C(=C\N)c3ccnc(C=O)c3)c2)ccn1
InChIInChI=1S/C26H28N4O2/c1-17-5-6-18(20-8-10-30-25(14-20)26(2,3)32-4)12-23(17)24(28)13-21(15-27)19-7-9-29-22(11-19)16-31/h5-16H,27-28H2,1-4H3/b21-15+,24-13-
InChIKeyMVVVEOQVQARHIF-UJOPEJSGSA-N
MW428.54 g/mol
LogP4.45
Rot. Bonds7

About 4-[(1E,3Z)-1,4-diamino-4-[5-[2-(2-methoxypropan-2-yl)-4-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]pyridine-2-carbaldehyde

4-[(1E,3Z)-1,4-diamino-4-[5-[2-(2-methoxypropan-2-yl)-4-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]pyridine-2-carbaldehyde (PubChem CID 168930521) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 4-[(1E,3Z)-1,4-diamino-4-[5-[2-(2-methoxypropan-2-yl)-4-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]pyridine-2-carbaldehyde.

Molecular Properties

Compound Name4-[(1E,3Z)-1,4-diamino-4-[5-[2-(2-methoxypropan-2-yl)-4-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]pyridine-2-carbaldehyde
PubChem CID168930521
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name4-[(1E,3Z)-1,4-diamino-4-[5-[2-(2-methoxypropan-2-yl)-4-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]pyridine-2-carbaldehyde
SMILESCOC(C)(C)c1cc(-c2ccc(C)c(/C(N)=C/C(=C\N)c3ccnc(C=O)c3)c2)ccn1
InChIInChI=1S/C26H28N4O2/c1-17-5-6-18(20-8-10-30-25(14-20)26(2,3)32-4)12-23(17)24(28)13-21(15-27)19-7-9-29-22(11-19)16-31/h5-16H,27-28H2,1-4H3/b21-15+,24-13-
InChIKeyMVVVEOQVQARHIF-UJOPEJSGSA-N
XLogP4.45
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[(1E,3Z)-1,4-diamino-4-[5-[2-(2-methoxypropan-2-yl)-4-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]pyridine-2-carbaldehyde with MolForge

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Related Compounds

4-[(1E,3Z)-1,4-diamino-4-[5-[[2-(2-methoxypropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]buta-1,3-dien-2-yl]-N-methylpyridine-2-carboxamide
CID 168930652
4-[(1E,3Z)-1,4-diamino-4-(2-methyl-5-pyrrolidin-1-ylphenyl)buta-1,3-dien-2-yl]-N-methylpyridine-2-carboxamide;formamide;methanol
CID 168928553
methyl N-[4-[(1E,3Z)-1,4-diamino-4-[5-[[2-(cyclopropylmethoxy)acetyl]amino]-2-methylphenyl]buta-1,3-dien-2-yl]-2-pyridinyl]carbamate
CID 168929746
4-(2-formyl-4-pyridinyl)pyridine-2-carbaldehyde
CID 22625289
4-[(1E,3Z)-1,4-diamino-4-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]buta-1,3-dien-2-yl]-N-methylpyridine-2-carboxamide
CID 168930440
2-methyl-5-(2-methyl-4-pyridinyl)benzamide
CID 68606460
1-[2-methyl-5-(2-methyl-4-pyridinyl)phenyl]ethenamine
CID 146539570
4-acetylpyridine-2-carbaldehyde;ethane
CID 142622199
4-(3,4-dimethylphenyl)pyridin-2-amine
CID 82398202
(2-amino-5-pyridin-4-ylphenyl)-(3,4-dimethoxy-5-methylphenyl)methanone
CID 89276944
4-[6-[4-fluoro-2-methyl-5-(2,2,2-trichloroethoxy)phenyl]pyridazin-4-yl]pyridine-2-carbaldehyde;formamide;N-methylmethanamine
CID 168928432
4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]pyridine-2-carbaldehyde
CID 121460670

Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3Z)-1,4-diamino-4-[5-[2-(2-methoxypropan-2-yl)-4-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]pyridine-2-carbaldehyde?
The IUPAC name of 4-[(1E,3Z)-1,4-diamino-4-[5-[2-(2-methoxypropan-2-yl)-4-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]pyridine-2-carbaldehyde (CID 168930521) is 4-[(1E,3Z)-1,4-diamino-4-[5-[2-(2-methoxypropan-2-yl)-4-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]pyridine-2-carbaldehyde.
What is the SMILES notation for 4-[(1E,3Z)-1,4-diamino-4-[5-[2-(2-methoxypropan-2-yl)-4-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]pyridine-2-carbaldehyde?
The canonical SMILES for 4-[(1E,3Z)-1,4-diamino-4-[5-[2-(2-methoxypropan-2-yl)-4-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]pyridine-2-carbaldehyde is COC(C)(C)c1cc(-c2ccc(C)c(/C(N)=C/C(=C\N)c3ccnc(C=O)c3)c2)ccn1.
What is the InChIKey of 4-[(1E,3Z)-1,4-diamino-4-[5-[2-(2-methoxypropan-2-yl)-4-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]pyridine-2-carbaldehyde?
The InChIKey is MVVVEOQVQARHIF-UJOPEJSGSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-17-5-6-18(20-8-10-30-25(14-20)26(2,3)32-4)12-23(17)24(28)13-21(15-27)19-7-9-29-22(11-19)16-31/h5-16H,27-28H2,1-4H3/b21-15+,24-13-.
What are the key properties of 4-[(1E,3Z)-1,4-diamino-4-[5-[2-(2-methoxypropan-2-yl)-4-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]pyridine-2-carbaldehyde?
4-[(1E,3Z)-1,4-diamino-4-[5-[2-(2-methoxypropan-2-yl)-4-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]pyridine-2-carbaldehyde has a molecular weight of 428.54 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3Z)-1,4-diamino-4-[5-[2-(2-methoxypropan-2-yl)-4-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]pyridine-2-carbaldehyde is sourced from PubChem (CID 168930521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).