4-[8-(1-but-2-ynoylpyrrolidin-2-yl)quinazolin-6-yl]-N-(4-fluoro-2-pyridinyl)benzamide

C28H22FN5O2 — CID 134265032

IUPAC4-[8-(1-but-2-ynoylpyrrolidin-2-yl)quinazolin-6-yl]-N-(4-fluoro-2-pyridinyl)benzamide
SMILESCC#CC(=O)N1CCCC1c1cc(-c2ccc(C(=O)Nc3cc(F)ccn3)cc2)cc2cncnc12
InChIInChI=1S/C28H22FN5O2/c1-2-4-26(35)34-12-3-5-24(34)23-14-20(13-21-16-30-17-32-27(21)23)18-6-8-19(9-7-18)28(36)33-25-15-22(29)10-11-31-25/h6-11,13-17,24H,3,5,12H2,1H3,(H,31,33,36)
InChIKeyUWQXTNKBFOTSAE-UHFFFAOYSA-N
MW479.52 g/mol
LogP4.77
Rot. Bonds4

About 4-[8-(1-but-2-ynoylpyrrolidin-2-yl)quinazolin-6-yl]-N-(4-fluoro-2-pyridinyl)benzamide

4-[8-(1-but-2-ynoylpyrrolidin-2-yl)quinazolin-6-yl]-N-(4-fluoro-2-pyridinyl)benzamide (PubChem CID 134265032) has the molecular formula C28H22FN5O2 and a molecular weight of 479.52 g/mol. Its IUPAC name is 4-[8-(1-but-2-ynoylpyrrolidin-2-yl)quinazolin-6-yl]-N-(4-fluoro-2-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[8-(1-but-2-ynoylpyrrolidin-2-yl)quinazolin-6-yl]-N-(4-fluoro-2-pyridinyl)benzamide
PubChem CID134265032
Molecular FormulaC28H22FN5O2
Molecular Weight479.52 g/mol
Exact Mass479.18
IUPAC Name4-[8-(1-but-2-ynoylpyrrolidin-2-yl)quinazolin-6-yl]-N-(4-fluoro-2-pyridinyl)benzamide
SMILESCC#CC(=O)N1CCCC1c1cc(-c2ccc(C(=O)Nc3cc(F)ccn3)cc2)cc2cncnc12
InChIInChI=1S/C28H22FN5O2/c1-2-4-26(35)34-12-3-5-24(34)23-14-20(13-21-16-30-17-32-27(21)23)18-6-8-19(9-7-18)28(36)33-25-15-22(29)10-11-31-25/h6-11,13-17,24H,3,5,12H2,1H3,(H,31,33,36)
InChIKeyUWQXTNKBFOTSAE-UHFFFAOYSA-N
XLogP4.77
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[8-(1-but-2-ynoylpyrrolidin-2-yl)quinazolin-6-yl]-3-chloro-N-pyridin-2-ylbenzamide
CID 134265178
4-[5-(1-but-2-ynoylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 134264778
4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyano-2-pyridinyl)benzamide
CID 71225878
3-amino-2-(1-but-2-ynoylpyrrolidin-2-yl)-5-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide
CID 155307428
4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 135337751
4-[8-amino-3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-ethyl-2-pyridinyl)benzamide
CID 71226325
4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-6-yl]-N-pyridin-2-ylbenzamide
CID 126505641
3-amino-2-(1-but-2-ynoylpyrrolidin-2-yl)-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
CID 155307208
3-amino-5-[4-[(4-bromo-2-pyridinyl)carbamoyl]phenyl]-2-(1-but-2-ynoylpiperidin-2-yl)imidazole-4-carboxamide
CID 155307300
3-amino-2-(1-but-2-ynoylpiperidin-2-yl)-5-[4-[[4-(4-cyanophenyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide
CID 155307725
4-[8-amino-3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 71226663
3-amino-2-(1-but-2-ynoylpiperidin-2-yl)-5-[4-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide
CID 175075466

Frequently Asked Questions

What is the IUPAC name of 4-[8-(1-but-2-ynoylpyrrolidin-2-yl)quinazolin-6-yl]-N-(4-fluoro-2-pyridinyl)benzamide?
The IUPAC name of 4-[8-(1-but-2-ynoylpyrrolidin-2-yl)quinazolin-6-yl]-N-(4-fluoro-2-pyridinyl)benzamide (CID 134265032) is 4-[8-(1-but-2-ynoylpyrrolidin-2-yl)quinazolin-6-yl]-N-(4-fluoro-2-pyridinyl)benzamide.
What is the SMILES notation for 4-[8-(1-but-2-ynoylpyrrolidin-2-yl)quinazolin-6-yl]-N-(4-fluoro-2-pyridinyl)benzamide?
The canonical SMILES for 4-[8-(1-but-2-ynoylpyrrolidin-2-yl)quinazolin-6-yl]-N-(4-fluoro-2-pyridinyl)benzamide is CC#CC(=O)N1CCCC1c1cc(-c2ccc(C(=O)Nc3cc(F)ccn3)cc2)cc2cncnc12.
What is the InChIKey of 4-[8-(1-but-2-ynoylpyrrolidin-2-yl)quinazolin-6-yl]-N-(4-fluoro-2-pyridinyl)benzamide?
The InChIKey is UWQXTNKBFOTSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN5O2/c1-2-4-26(35)34-12-3-5-24(34)23-14-20(13-21-16-30-17-32-27(21)23)18-6-8-19(9-7-18)28(36)33-25-15-22(29)10-11-31-25/h6-11,13-17,24H,3,5,12H2,1H3,(H,31,33,36).
What are the key properties of 4-[8-(1-but-2-ynoylpyrrolidin-2-yl)quinazolin-6-yl]-N-(4-fluoro-2-pyridinyl)benzamide?
4-[8-(1-but-2-ynoylpyrrolidin-2-yl)quinazolin-6-yl]-N-(4-fluoro-2-pyridinyl)benzamide has a molecular weight of 479.52 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(1-but-2-ynoylpyrrolidin-2-yl)quinazolin-6-yl]-N-(4-fluoro-2-pyridinyl)benzamide is sourced from PubChem (CID 134265032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).