N-[3-[2-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]phenyl]-4-fluorobenzamide

C21H14FN5O — CID 86293530

IUPACN-[3-[2-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]phenyl]-4-fluorobenzamide
SMILESNc1ncnc2[nH]cc(C#Cc3cccc(NC(=O)c4ccc(F)cc4)c3)c12
InChIInChI=1S/C21H14FN5O/c22-16-8-6-14(7-9-16)21(28)27-17-3-1-2-13(10-17)4-5-15-11-24-20-18(15)19(23)25-12-26-20/h1-3,6-12H,(H,27,28)(H3,23,24,25,26)
InChIKeyQUQHXGFZHZKLNN-UHFFFAOYSA-N
MW371.38 g/mol
LogP3.33
Rot. Bonds2

About N-[3-[2-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]phenyl]-4-fluorobenzamide

N-[3-[2-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]phenyl]-4-fluorobenzamide (PubChem CID 86293530) has the molecular formula C21H14FN5O and a molecular weight of 371.38 g/mol. Its IUPAC name is N-[3-[2-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]phenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[2-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]phenyl]-4-fluorobenzamide
PubChem CID86293530
Molecular FormulaC21H14FN5O
Molecular Weight371.38 g/mol
Exact Mass371.12
IUPAC NameN-[3-[2-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]phenyl]-4-fluorobenzamide
SMILESNc1ncnc2[nH]cc(C#Cc3cccc(NC(=O)c4ccc(F)cc4)c3)c12
InChIInChI=1S/C21H14FN5O/c22-16-8-6-14(7-9-16)21(28)27-17-3-1-2-13(10-17)4-5-15-11-24-20-18(15)19(23)25-12-26-20/h1-3,6-12H,(H,27,28)(H3,23,24,25,26)
InChIKeyQUQHXGFZHZKLNN-UHFFFAOYSA-N
XLogP3.33
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 53.33
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-[3-[2-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-3-(trifluoromethyl)benzamide
CID 130315588
4-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 18225707
4-N-(3-cyanophenyl)-1-N-(4-fluorophenyl)benzene-1,4-dicarboxamide
CID 109049931
5-[2-(3-aminophenyl)ethynyl]pyrimidine-4,6-diamine;1-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-3-phenylurea
CID 69371953
3-[[4-(2-phenylethynyl)benzoyl]amino]benzamide
CID 22110606
[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]carbamic acid
CID 68700778
6-amino-5-[2-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyridine-3-carboxamide
CID 155085344
1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,4-difluorophenyl)urea
CID 67219449
N-[3-[4-(6-amino-7H-purin-8-yl)benzoyl]phenyl]benzamide
CID 69495007
N-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 69158745
3,5-difluoro-N-[3-(3-hydroxyprop-1-ynyl)phenyl]benzamide
CID 60803799
4-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzene-1,4-dicarboxamide
CID 35230362

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]phenyl]-4-fluorobenzamide?
The IUPAC name of N-[3-[2-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]phenyl]-4-fluorobenzamide (CID 86293530) is N-[3-[2-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]phenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[3-[2-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]phenyl]-4-fluorobenzamide?
The canonical SMILES for N-[3-[2-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]phenyl]-4-fluorobenzamide is Nc1ncnc2[nH]cc(C#Cc3cccc(NC(=O)c4ccc(F)cc4)c3)c12.
What is the InChIKey of N-[3-[2-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]phenyl]-4-fluorobenzamide?
The InChIKey is QUQHXGFZHZKLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN5O/c22-16-8-6-14(7-9-16)21(28)27-17-3-1-2-13(10-17)4-5-15-11-24-20-18(15)19(23)25-12-26-20/h1-3,6-12H,(H,27,28)(H3,23,24,25,26).
What are the key properties of N-[3-[2-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]phenyl]-4-fluorobenzamide?
N-[3-[2-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]phenyl]-4-fluorobenzamide has a molecular weight of 371.38 g/mol, XLogP of 3.33, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]phenyl]-4-fluorobenzamide is sourced from PubChem (CID 86293530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).