2-[2-[4-[(4-amino-5-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]ethynyl]pyridine-4-carbaldehyde

C23H16N6O — CID 145287898

IUPAC2-[2-[4-[(4-amino-5-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]ethynyl]pyridine-4-carbaldehyde
SMILESNc1nc(Nc2ccc(C#Cc3cc(C=O)ccn3)cc2)ncc1-c1ccccn1
InChIInChI=1S/C23H16N6O/c24-22-20(21-3-1-2-11-26-21)14-27-23(29-22)28-18-7-4-16(5-8-18)6-9-19-13-17(15-30)10-12-25-19/h1-5,7-8,10-15H,(H3,24,27,28,29)
InChIKeyMAKZCCWKQJZNPE-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.47
Rot. Bonds4

About 2-[2-[4-[(4-amino-5-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]ethynyl]pyridine-4-carbaldehyde

2-[2-[4-[(4-amino-5-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]ethynyl]pyridine-4-carbaldehyde (PubChem CID 145287898) has the molecular formula C23H16N6O and a molecular weight of 392.42 g/mol. Its IUPAC name is 2-[2-[4-[(4-amino-5-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]ethynyl]pyridine-4-carbaldehyde.

Molecular Properties

Compound Name2-[2-[4-[(4-amino-5-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]ethynyl]pyridine-4-carbaldehyde
PubChem CID145287898
Molecular FormulaC23H16N6O
Molecular Weight392.42 g/mol
Exact Mass392.14
IUPAC Name2-[2-[4-[(4-amino-5-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]ethynyl]pyridine-4-carbaldehyde
SMILESNc1nc(Nc2ccc(C#Cc3cc(C=O)ccn3)cc2)ncc1-c1ccccn1
InChIInChI=1S/C23H16N6O/c24-22-20(21-3-1-2-11-26-21)14-27-23(29-22)28-18-7-4-16(5-8-18)6-9-19-13-17(15-30)10-12-25-19/h1-5,7-8,10-15H,(H3,24,27,28,29)
InChIKeyMAKZCCWKQJZNPE-UHFFFAOYSA-N
XLogP3.47
TPSA106.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-[4-[(4-amino-5-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]ethynyl]-4-pyridinyl]formamide
CID 145287931
2-N-[4-[2-(4-chloro-2-pyridinyl)ethynyl]phenyl]-5-pyridin-2-ylpyrimidine-2,4-diamine;cyclohexane
CID 145287666
2-[2-[4-[(4-amino-5-phenylpyrimidin-2-yl)amino]phenyl]ethynyl]-N-cyclopropylpyridine-4-carboxamide;cyclohexane;ethane
CID 145287713
4-[[2-[4-[2-[4-(1H-pyrazol-5-yl)-2-pyridinyl]ethynyl]anilino]-5-pyridin-2-ylpyrimidin-4-yl]amino]cyclohexan-1-ol
CID 140928182
2-cyclohexyl-1-[2-[2-[4-[[4-[(4-hydroxycyclohexyl)amino]-5-pyridin-2-ylpyrimidin-2-yl]amino]phenyl]ethynyl]-4-pyridinyl]ethanone
CID 146692444
cyclohexane;2-[2-[4-[[5-(2-fluoro-4-morpholin-4-ylsulfanylphenyl)-4-(methylamino)pyrimidin-2-yl]amino]phenyl]ethynyl]pyridine-4-carbaldehyde;N-methylcyclopropanamine
CID 145287718
4-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]benzaldehyde
CID 102087871
3-methyl-4-pyridin-2-ylbenzaldehyde
CID 24899762
2-anilinopyridine-4-carbaldehyde
CID 115021384
2-methoxy-5-pyridin-2-ylpyrimidin-4-amine
CID 175534342
5-(4-bromophenyl)-2-N-phenylpyrimidine-2,4-diamine
CID 104609431
5-N-methyl-2-N-phenylpyrimidine-2,4,5-triamine
CID 175235509

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(4-amino-5-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]ethynyl]pyridine-4-carbaldehyde?
The IUPAC name of 2-[2-[4-[(4-amino-5-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]ethynyl]pyridine-4-carbaldehyde (CID 145287898) is 2-[2-[4-[(4-amino-5-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]ethynyl]pyridine-4-carbaldehyde.
What is the SMILES notation for 2-[2-[4-[(4-amino-5-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]ethynyl]pyridine-4-carbaldehyde?
The canonical SMILES for 2-[2-[4-[(4-amino-5-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]ethynyl]pyridine-4-carbaldehyde is Nc1nc(Nc2ccc(C#Cc3cc(C=O)ccn3)cc2)ncc1-c1ccccn1.
What is the InChIKey of 2-[2-[4-[(4-amino-5-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]ethynyl]pyridine-4-carbaldehyde?
The InChIKey is MAKZCCWKQJZNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N6O/c24-22-20(21-3-1-2-11-26-21)14-27-23(29-22)28-18-7-4-16(5-8-18)6-9-19-13-17(15-30)10-12-25-19/h1-5,7-8,10-15H,(H3,24,27,28,29).
What are the key properties of 2-[2-[4-[(4-amino-5-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]ethynyl]pyridine-4-carbaldehyde?
2-[2-[4-[(4-amino-5-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]ethynyl]pyridine-4-carbaldehyde has a molecular weight of 392.42 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(4-amino-5-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]ethynyl]pyridine-4-carbaldehyde is sourced from PubChem (CID 145287898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).