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

C25H22FN7O2 — CID 134265269

IUPAC4-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluoro-N-pyridin-2-ylbenzamide
SMILESC=CC(=O)N1CCC(c2nc(-c3ccc(C(=O)Nc4ccccn4)c(F)c3)n3c(N)nccc23)C1
InChIInChI=1S/C25H22FN7O2/c1-2-21(34)32-12-9-16(14-32)22-19-8-11-29-25(27)33(19)23(31-22)15-6-7-17(18(26)13-15)24(35)30-20-5-3-4-10-28-20/h2-8,10-11,13,16H,1,9,12,14H2,(H2,27,29)(H,28,30,35)
InChIKeyDXIAUCLQSDCNHF-UHFFFAOYSA-N
MW471.50 g/mol
LogP3.27
Rot. Bonds5

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

4-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluoro-N-pyridin-2-ylbenzamide (PubChem CID 134265269) has the molecular formula C25H22FN7O2 and a molecular weight of 471.50 g/mol. Its IUPAC name is 4-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluoro-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluoro-N-pyridin-2-ylbenzamide
PubChem CID134265269
Molecular FormulaC25H22FN7O2
Molecular Weight471.50 g/mol
Exact Mass471.18
IUPAC Name4-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluoro-N-pyridin-2-ylbenzamide
SMILESC=CC(=O)N1CCC(c2nc(-c3ccc(C(=O)Nc4ccccn4)c(F)c3)n3c(N)nccc23)C1
InChIInChI=1S/C25H22FN7O2/c1-2-21(34)32-12-9-16(14-32)22-19-8-11-29-25(27)33(19)23(31-22)15-6-7-17(18(26)13-15)24(35)30-20-5-3-4-10-28-20/h2-8,10-11,13,16H,1,9,12,14H2,(H2,27,29)(H,28,30,35)
InChIKeyDXIAUCLQSDCNHF-UHFFFAOYSA-N
XLogP3.27
TPSA118.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluoro-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluoro-N-pyridin-2-ylbenzamide (CID 134265269) is 4-[5-amino-1-(1-prop-2-enoylpyrrolidin-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-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluoro-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluoro-N-pyridin-2-ylbenzamide is C=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-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluoro-N-pyridin-2-ylbenzamide?
The InChIKey is DXIAUCLQSDCNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN7O2/c1-2-21(34)32-12-9-16(14-32)22-19-8-11-29-25(27)33(19)23(31-22)15-6-7-17(18(26)13-15)24(35)30-20-5-3-4-10-28-20/h2-8,10-11,13,16H,1,9,12,14H2,(H2,27,29)(H,28,30,35).
What are the key properties of 4-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluoro-N-pyridin-2-ylbenzamide?
4-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluoro-N-pyridin-2-ylbenzamide has a molecular weight of 471.50 g/mol, XLogP of 3.27, 5 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-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluoro-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 134265269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).