4-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluoro-N-pyridin-2-ylbenzamide

C26H22FN7O2 — CID 134264895

IUPAC4-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluoro-N-pyridin-2-ylbenzamide
SMILESCC#CC(=O)N1CCC(c2nc(-c3ccc(C(=O)Nc4ccccn4)c(F)c3)n3c(N)nccc23)C1
InChIInChI=1S/C26H22FN7O2/c1-2-5-22(35)33-13-10-17(15-33)23-20-9-12-30-26(28)34(20)24(32-23)16-7-8-18(19(27)14-16)25(36)31-21-6-3-4-11-29-21/h3-4,6-9,11-12,14,17H,10,13,15H2,1H3,(H2,28,30)(H,29,31,36)
InChIKeyRPJDZJAPUXPVHB-UHFFFAOYSA-N
MW483.51 g/mol
LogP3.10
Rot. Bonds4

About 4-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluoro-N-pyridin-2-ylbenzamide

4-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluoro-N-pyridin-2-ylbenzamide (PubChem CID 134264895) has the molecular formula C26H22FN7O2 and a molecular weight of 483.51 g/mol. Its IUPAC name is 4-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluoro-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluoro-N-pyridin-2-ylbenzamide
PubChem CID134264895
Molecular FormulaC26H22FN7O2
Molecular Weight483.51 g/mol
Exact Mass483.18
IUPAC Name4-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluoro-N-pyridin-2-ylbenzamide
SMILESCC#CC(=O)N1CCC(c2nc(-c3ccc(C(=O)Nc4ccccn4)c(F)c3)n3c(N)nccc23)C1
InChIInChI=1S/C26H22FN7O2/c1-2-5-22(35)33-13-10-17(15-33)23-20-9-12-30-26(28)34(20)24(32-23)16-7-8-18(19(27)14-16)25(36)31-21-6-3-4-11-29-21/h3-4,6-9,11-12,14,17H,10,13,15H2,1H3,(H2,28,30)(H,29,31,36)
InChIKeyRPJDZJAPUXPVHB-UHFFFAOYSA-N
XLogP3.10
TPSA118.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluoro-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluoro-N-pyridin-2-ylbenzamide (CID 134264895) is 4-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluoro-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluoro-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluoro-N-pyridin-2-ylbenzamide is CC#CC(=O)N1CCC(c2nc(-c3ccc(C(=O)Nc4ccccn4)c(F)c3)n3c(N)nccc23)C1.
What is the InChIKey of 4-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluoro-N-pyridin-2-ylbenzamide?
The InChIKey is RPJDZJAPUXPVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN7O2/c1-2-5-22(35)33-13-10-17(15-33)23-20-9-12-30-26(28)34(20)24(32-23)16-7-8-18(19(27)14-16)25(36)31-21-6-3-4-11-29-21/h3-4,6-9,11-12,14,17H,10,13,15H2,1H3,(H2,28,30)(H,29,31,36).
What are the key properties of 4-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluoro-N-pyridin-2-ylbenzamide?
4-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluoro-N-pyridin-2-ylbenzamide has a molecular weight of 483.51 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluoro-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 134264895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).