3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-(3-methyl-4-propan-2-ylphenyl)benzamide

C24H24N4O — CID 11675382

IUPAC3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-(3-methyl-4-propan-2-ylphenyl)benzamide
SMILESCc1ccc(C(=O)Nc2ccc(C(C)C)c(C)c2)cc1C#Cc1cnc(N)nc1
InChIInChI=1S/C24H24N4O/c1-15(2)22-10-9-21(11-17(22)4)28-23(29)20-7-5-16(3)19(12-20)8-6-18-13-26-24(25)27-14-18/h5,7,9-15H,1-4H3,(H,28,29)(H2,25,26,27)
InChIKeyYNUKCCRIRKKKGQ-UHFFFAOYSA-N
MW384.48 g/mol
LogP4.45
Rot. Bonds3

About 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-(3-methyl-4-propan-2-ylphenyl)benzamide

3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-(3-methyl-4-propan-2-ylphenyl)benzamide (PubChem CID 11675382) has the molecular formula C24H24N4O and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-(3-methyl-4-propan-2-ylphenyl)benzamide.

Molecular Properties

Compound Name3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-(3-methyl-4-propan-2-ylphenyl)benzamide
PubChem CID11675382
Molecular FormulaC24H24N4O
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-(3-methyl-4-propan-2-ylphenyl)benzamide
SMILESCc1ccc(C(=O)Nc2ccc(C(C)C)c(C)c2)cc1C#Cc1cnc(N)nc1
InChIInChI=1S/C24H24N4O/c1-15(2)22-10-9-21(11-17(22)4)28-23(29)20-7-5-16(3)19(12-20)8-6-18-13-26-24(25)27-14-18/h5,7,9-15H,1-4H3,(H,28,29)(H2,25,26,27)
InChIKeyYNUKCCRIRKKKGQ-UHFFFAOYSA-N
XLogP4.45
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 11545702
3-(2-aminoquinazolin-6-yl)-5-bromo-N-(3-methyl-4-propan-2-ylphenyl)benzamide
CID 58829165
N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(1-cyanoethyl)benzamide
CID 11955247
4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide
CID 167600959
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide
CID 59374396
3-ethyl-N-(3-methyl-4-propan-2-ylphenyl)benzamide
CID 142077467
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(4-methoxyphenyl)-4-methylbenzamide
CID 155522641
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyrimidin-5-ylethynyl)benzamide
CID 24871562
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]pyrimidine-5-carboxamide
CID 102922475
3-methyl-4-propan-2-ylbenzohydrazide
CID 130427973
N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]benzamide
CID 154640626
benzamide;4-methyl-3-[2-(7-oxo-8H-1,8-naphthyridin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 129050572

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-(3-methyl-4-propan-2-ylphenyl)benzamide?
The IUPAC name of 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-(3-methyl-4-propan-2-ylphenyl)benzamide (CID 11675382) is 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-(3-methyl-4-propan-2-ylphenyl)benzamide.
What is the SMILES notation for 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-(3-methyl-4-propan-2-ylphenyl)benzamide?
The canonical SMILES for 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-(3-methyl-4-propan-2-ylphenyl)benzamide is Cc1ccc(C(=O)Nc2ccc(C(C)C)c(C)c2)cc1C#Cc1cnc(N)nc1.
What is the InChIKey of 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-(3-methyl-4-propan-2-ylphenyl)benzamide?
The InChIKey is YNUKCCRIRKKKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O/c1-15(2)22-10-9-21(11-17(22)4)28-23(29)20-7-5-16(3)19(12-20)8-6-18-13-26-24(25)27-14-18/h5,7,9-15H,1-4H3,(H,28,29)(H2,25,26,27).
What are the key properties of 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-(3-methyl-4-propan-2-ylphenyl)benzamide?
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-(3-methyl-4-propan-2-ylphenyl)benzamide has a molecular weight of 384.48 g/mol, XLogP of 4.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-(3-methyl-4-propan-2-ylphenyl)benzamide is sourced from PubChem (CID 11675382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).