N-[4-hydroxy-3-[2-(4-methylphenyl)ethynyl]-4,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-2,2-dimethylpropanamide

C20H22N4O2 — CID 57040376

IUPACN-[4-hydroxy-3-[2-(4-methylphenyl)ethynyl]-4,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-2,2-dimethylpropanamide
SMILESCc1ccc(C#CN2C=Nc3[nH]c(NC(=O)C(C)(C)C)cc3C2O)cc1
InChIInChI=1S/C20H22N4O2/c1-13-5-7-14(8-6-13)9-10-24-12-21-17-15(18(24)25)11-16(22-17)23-19(26)20(2,3)4/h5-8,11-12,18,22,25H,1-4H3,(H,23,26)
InChIKeyGHGSGWXIFGTPCI-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.28
Rot. Bonds1

About N-[4-hydroxy-3-[2-(4-methylphenyl)ethynyl]-4,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-2,2-dimethylpropanamide

N-[4-hydroxy-3-[2-(4-methylphenyl)ethynyl]-4,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-2,2-dimethylpropanamide (PubChem CID 57040376) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is N-[4-hydroxy-3-[2-(4-methylphenyl)ethynyl]-4,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-hydroxy-3-[2-(4-methylphenyl)ethynyl]-4,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-2,2-dimethylpropanamide
PubChem CID57040376
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC NameN-[4-hydroxy-3-[2-(4-methylphenyl)ethynyl]-4,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-2,2-dimethylpropanamide
SMILESCc1ccc(C#CN2C=Nc3[nH]c(NC(=O)C(C)(C)C)cc3C2O)cc1
InChIInChI=1S/C20H22N4O2/c1-13-5-7-14(8-6-13)9-10-24-12-21-17-15(18(24)25)11-16(22-17)23-19(26)20(2,3)4/h5-8,11-12,18,22,25H,1-4H3,(H,23,26)
InChIKeyGHGSGWXIFGTPCI-UHFFFAOYSA-N
XLogP3.28
TPSA80.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-hydroxy-3-iodo-4,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)-2,2-dimethylpropanamide
CID 57082714
3-[2-(4-methoxyphenyl)ethynyl]-4,7-dihydropyrrolo[2,3-d]pyrimidin-4-ol
CID 57181140
N-[5-chloro-2-[2-(4-methylphenyl)ethynyl]phenyl]-2,2-dimethylpropanamide
CID 134851396
diethyl (2S)-2-[[4-[1-[6-(2,2-dimethylpropanoylamino)-4-hydroxy-4,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]-3-(oxan-2-yloxy)propan-2-yl]benzoyl]amino]pentanedioate
CID 57040547
2,2-dimethyl-N-[4-[[(4-methylbenzoyl)amino]carbamoyl]phenyl]propanamide
CID 1100701
N-(2,4-dioxo-1H-pyrimidin-6-yl)-2,2-dimethylpropanamide
CID 4152349
N'-(2-chloroacetyl)-2-hydroxy-2,2-bis(4-methylphenyl)acetohydrazide
CID 3080421
N-(2-fluoro-4-methylphenyl)-2,2-dimethylpropanamide
CID 24898894
N-(2-iodo-4-methylphenyl)-2,2-dimethylpropanamide
CID 532037
N-[6-(2,4-dimethylanilino)pyridazin-3-yl]-2,2-dimethylpropanamide
CID 113046202
N-(4-cyanophenyl)-2,2-dimethylpropanamide
CID 4927441
N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-2,2-dimethylpropanamide
CID 55025099

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-3-[2-(4-methylphenyl)ethynyl]-4,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[4-hydroxy-3-[2-(4-methylphenyl)ethynyl]-4,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-2,2-dimethylpropanamide (CID 57040376) is N-[4-hydroxy-3-[2-(4-methylphenyl)ethynyl]-4,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-hydroxy-3-[2-(4-methylphenyl)ethynyl]-4,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-hydroxy-3-[2-(4-methylphenyl)ethynyl]-4,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-2,2-dimethylpropanamide is Cc1ccc(C#CN2C=Nc3[nH]c(NC(=O)C(C)(C)C)cc3C2O)cc1.
What is the InChIKey of N-[4-hydroxy-3-[2-(4-methylphenyl)ethynyl]-4,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-2,2-dimethylpropanamide?
The InChIKey is GHGSGWXIFGTPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-13-5-7-14(8-6-13)9-10-24-12-21-17-15(18(24)25)11-16(22-17)23-19(26)20(2,3)4/h5-8,11-12,18,22,25H,1-4H3,(H,23,26).
What are the key properties of N-[4-hydroxy-3-[2-(4-methylphenyl)ethynyl]-4,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-2,2-dimethylpropanamide?
N-[4-hydroxy-3-[2-(4-methylphenyl)ethynyl]-4,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-2,2-dimethylpropanamide has a molecular weight of 350.42 g/mol, XLogP of 3.28, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-3-[2-(4-methylphenyl)ethynyl]-4,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 57040376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).