4-[1-amino-5-(1-but-2-ynoylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-2-fluoro-N-pyridin-2-ylbenzamide

C27H23FN6O2 — CID 134264705

IUPAC4-[1-amino-5-(1-but-2-ynoylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-2-fluoro-N-pyridin-2-ylbenzamide
SMILESCC#CC(=O)N1CCCC1c1cc(-c2ccc(C(=O)Nc3ccccn3)c(F)c2)n2c(N)nccc12
InChIInChI=1S/C27H23FN6O2/c1-2-6-25(35)33-14-5-7-21(33)19-16-23(34-22(19)11-13-31-27(34)29)17-9-10-18(20(28)15-17)26(36)32-24-8-3-4-12-30-24/h3-4,8-13,15-16,21H,5,7,14H2,1H3,(H2,29,31)(H,30,32,36)
InChIKeyVYOSHGCTCOVXHA-UHFFFAOYSA-N
MW482.52 g/mol
LogP4.06
Rot. Bonds4

About 4-[1-amino-5-(1-but-2-ynoylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-2-fluoro-N-pyridin-2-ylbenzamide

4-[1-amino-5-(1-but-2-ynoylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-2-fluoro-N-pyridin-2-ylbenzamide (PubChem CID 134264705) has the molecular formula C27H23FN6O2 and a molecular weight of 482.52 g/mol. Its IUPAC name is 4-[1-amino-5-(1-but-2-ynoylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-2-fluoro-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[1-amino-5-(1-but-2-ynoylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-2-fluoro-N-pyridin-2-ylbenzamide
PubChem CID134264705
Molecular FormulaC27H23FN6O2
Molecular Weight482.52 g/mol
Exact Mass482.19
IUPAC Name4-[1-amino-5-(1-but-2-ynoylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-2-fluoro-N-pyridin-2-ylbenzamide
SMILESCC#CC(=O)N1CCCC1c1cc(-c2ccc(C(=O)Nc3ccccn3)c(F)c2)n2c(N)nccc12
InChIInChI=1S/C27H23FN6O2/c1-2-6-25(35)33-14-5-7-21(33)19-16-23(34-22(19)11-13-31-27(34)29)17-9-10-18(20(28)15-17)26(36)32-24-8-3-4-12-30-24/h3-4,8-13,15-16,21H,5,7,14H2,1H3,(H2,29,31)(H,30,32,36)
InChIKeyVYOSHGCTCOVXHA-UHFFFAOYSA-N
XLogP4.06
TPSA105.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(1-but-2-ynylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-2-fluoro-N-pyridin-2-ylbenzamide
CID 175882843
2-[4-[1-amino-5-(1-but-2-ynoylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]phenoxy]pyridine-4-carbonitrile
CID 134264711
1-[2-[1-amino-7-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]pyrrolidin-1-yl]but-2-yn-1-one
CID 134264692
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-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
4-[8-amino-3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 71226663
4-[4-amino-1-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-2-methoxy-N-pyridin-2-ylbenzamide
CID 89389595
4-[8-(1-but-2-ynoylpyrrolidin-2-yl)quinazolin-6-yl]-N-(4-fluoro-2-pyridinyl)benzamide
CID 134265032
4-[8-(1-but-2-ynoylpyrrolidin-2-yl)quinazolin-6-yl]-3-chloro-N-pyridin-2-ylbenzamide
CID 134265178
5-[5-amino-1-(1-but-2-ynylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-pyridin-2-ylpyridine-2-carboxamide
CID 175882942
4-[5-(1-but-2-ynylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-3-fluoro-N-pyridin-2-ylbenzamide
CID 175882837

Frequently Asked Questions

What is the IUPAC name of 4-[1-amino-5-(1-but-2-ynoylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-2-fluoro-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[1-amino-5-(1-but-2-ynoylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-2-fluoro-N-pyridin-2-ylbenzamide (CID 134264705) is 4-[1-amino-5-(1-but-2-ynoylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-2-fluoro-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[1-amino-5-(1-but-2-ynoylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-2-fluoro-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[1-amino-5-(1-but-2-ynoylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-2-fluoro-N-pyridin-2-ylbenzamide is CC#CC(=O)N1CCCC1c1cc(-c2ccc(C(=O)Nc3ccccn3)c(F)c2)n2c(N)nccc12.
What is the InChIKey of 4-[1-amino-5-(1-but-2-ynoylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-2-fluoro-N-pyridin-2-ylbenzamide?
The InChIKey is VYOSHGCTCOVXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN6O2/c1-2-6-25(35)33-14-5-7-21(33)19-16-23(34-22(19)11-13-31-27(34)29)17-9-10-18(20(28)15-17)26(36)32-24-8-3-4-12-30-24/h3-4,8-13,15-16,21H,5,7,14H2,1H3,(H2,29,31)(H,30,32,36).
What are the key properties of 4-[1-amino-5-(1-but-2-ynoylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-2-fluoro-N-pyridin-2-ylbenzamide?
4-[1-amino-5-(1-but-2-ynoylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-2-fluoro-N-pyridin-2-ylbenzamide has a molecular weight of 482.52 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-amino-5-(1-but-2-ynoylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-2-fluoro-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 134264705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).