N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(1-cyanoethyl)benzamide

C22H17N5O — CID 11955247

IUPACN-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(1-cyanoethyl)benzamide
SMILESCC(C#N)c1cccc(C(=O)Nc2cccc(C#Cc3cnc(N)nc3)c2)c1
InChIInChI=1S/C22H17N5O/c1-15(12-23)18-5-3-6-19(11-18)21(28)27-20-7-2-4-16(10-20)8-9-17-13-25-22(24)26-14-17/h2-7,10-11,13-15H,1H3,(H,27,28)(H2,24,25,26)
InChIKeyLJJFPXYDKXMTMF-UHFFFAOYSA-N
MW367.41 g/mol
LogP3.34
Rot. Bonds3

About N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(1-cyanoethyl)benzamide

N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(1-cyanoethyl)benzamide (PubChem CID 11955247) has the molecular formula C22H17N5O and a molecular weight of 367.41 g/mol. Its IUPAC name is N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(1-cyanoethyl)benzamide.

Molecular Properties

Compound NameN-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(1-cyanoethyl)benzamide
PubChem CID11955247
Molecular FormulaC22H17N5O
Molecular Weight367.41 g/mol
Exact Mass367.14
IUPAC NameN-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(1-cyanoethyl)benzamide
SMILESCC(C#N)c1cccc(C(=O)Nc2cccc(C#Cc3cnc(N)nc3)c2)c1
InChIInChI=1S/C22H17N5O/c1-15(12-23)18-5-3-6-19(11-18)21(28)27-20-7-2-4-16(10-20)8-9-17-13-25-22(24)26-14-17/h2-7,10-11,13-15H,1H3,(H,27,28)(H2,24,25,26)
InChIKeyLJJFPXYDKXMTMF-UHFFFAOYSA-N
XLogP3.34
TPSA104.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]phenyl]carbamic acid
CID 68700778
3-[(1S)-1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]-N-(3-cyanophenyl)benzamide
CID 163204610
1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea
CID 11371040
phenyl N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]carbamate
CID 11336469
3-N-(3-cyanophenyl)-1-N-(4-propan-2-ylphenyl)benzene-1,3-dicarboxamide
CID 109057385
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 11545702
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-(3-methyl-4-propan-2-ylphenyl)benzamide
CID 11675382
methyl 3-[2-[3-[(3-methoxycarbonylbenzoyl)amino]phenyl]ethynyl]benzoate
CID 55758820
N-(3-cyanophenyl)-4-propan-2-ylbenzamide
CID 2552298
2-(3-cyanoanilino)-N-(4-propan-2-ylphenyl)pyrimidine-5-carboxamide
CID 109267947
N-(3-cyanophenyl)-3-methoxybenzamide
CID 2707607
N-(3-acetylphenyl)-5-(3-cyanoanilino)pyridine-3-carboxamide
CID 109245786

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(1-cyanoethyl)benzamide?
The IUPAC name of N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(1-cyanoethyl)benzamide (CID 11955247) is N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(1-cyanoethyl)benzamide.
What is the SMILES notation for N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(1-cyanoethyl)benzamide?
The canonical SMILES for N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(1-cyanoethyl)benzamide is CC(C#N)c1cccc(C(=O)Nc2cccc(C#Cc3cnc(N)nc3)c2)c1.
What is the InChIKey of N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(1-cyanoethyl)benzamide?
The InChIKey is LJJFPXYDKXMTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O/c1-15(12-23)18-5-3-6-19(11-18)21(28)27-20-7-2-4-16(10-20)8-9-17-13-25-22(24)26-14-17/h2-7,10-11,13-15H,1H3,(H,27,28)(H2,24,25,26).
What are the key properties of N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(1-cyanoethyl)benzamide?
N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(1-cyanoethyl)benzamide has a molecular weight of 367.41 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(1-cyanoethyl)benzamide is sourced from PubChem (CID 11955247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).