1-[3-[5-amino-3-(2-fluoro-4-pyridin-2-yloxyphenyl)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one

C25H21FN6O2 — CID 134265173

IUPAC1-[3-[5-amino-3-(2-fluoro-4-pyridin-2-yloxyphenyl)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC(c2nc(-c3ccc(Oc4ccccn4)cc3F)n3c(N)nccc23)C1
InChIInChI=1S/C25H21FN6O2/c1-2-5-22(33)31-13-10-16(15-31)23-20-9-12-29-25(27)32(20)24(30-23)18-8-7-17(14-19(18)26)34-21-6-3-4-11-28-21/h3-4,6-9,11-12,14,16H,10,13,15H2,1H3,(H2,27,29)
InChIKeyXDULIBHAFNYFTK-UHFFFAOYSA-N
MW456.48 g/mol
LogP3.64
Rot. Bonds4

About 1-[3-[5-amino-3-(2-fluoro-4-pyridin-2-yloxyphenyl)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one

1-[3-[5-amino-3-(2-fluoro-4-pyridin-2-yloxyphenyl)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one (PubChem CID 134265173) has the molecular formula C25H21FN6O2 and a molecular weight of 456.48 g/mol. Its IUPAC name is 1-[3-[5-amino-3-(2-fluoro-4-pyridin-2-yloxyphenyl)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[3-[5-amino-3-(2-fluoro-4-pyridin-2-yloxyphenyl)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one
PubChem CID134265173
Molecular FormulaC25H21FN6O2
Molecular Weight456.48 g/mol
Exact Mass456.17
IUPAC Name1-[3-[5-amino-3-(2-fluoro-4-pyridin-2-yloxyphenyl)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC(c2nc(-c3ccc(Oc4ccccn4)cc3F)n3c(N)nccc23)C1
InChIInChI=1S/C25H21FN6O2/c1-2-5-22(33)31-13-10-16(15-31)23-20-9-12-29-25(27)32(20)24(30-23)18-8-7-17(14-19(18)26)34-21-6-3-4-11-28-21/h3-4,6-9,11-12,14,16H,10,13,15H2,1H3,(H2,27,29)
InChIKeyXDULIBHAFNYFTK-UHFFFAOYSA-N
XLogP3.64
TPSA98.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[3-[5-amino-3-(2-fluoro-4-pyridin-2-yloxyphenyl)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one with MolForge

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Related Compounds

1-[3-[5-amino-3-[4-[(4-cyclopropyl-2-pyridinyl)oxy]-2-fluorophenyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one
CID 134265121
1-[3-[5-amino-3-(3-methoxy-4-pyridin-2-yloxyphenyl)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one
CID 134264680
1-[3-[5-amino-3-[2-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one
CID 134265136
2-[4-[5-amino-1-(1-but-2-ynylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-fluorophenoxy]pyridine-4-carboxylic acid
CID 175882926
1-[3-[5-amino-3-[2-chloro-4-[(4-methoxy-2-pyridinyl)oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 134264725
1-[3-[5-amino-3-[2-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 134265470
4-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-cyano-N-(4-cyano-2-pyridinyl)benzamide
CID 134264580
4-[5-amino-1-(1-but-2-ynoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-(4-cyano-2-pyridinyl)-3-(trifluoromethyl)benzamide
CID 134265474
6-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-(4-cyano-2-pyridinyl)pyridine-3-carboxamide
CID 134264510
2-[[5-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-pyridinyl]oxy]pyridine-4-carboxylic acid
CID 175409455
1-[3-[5-amino-3-[3-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 134264684
2-[4-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]phenoxy]pyridine-3-carbonitrile
CID 134265188

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-amino-3-(2-fluoro-4-pyridin-2-yloxyphenyl)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one?
The IUPAC name of 1-[3-[5-amino-3-(2-fluoro-4-pyridin-2-yloxyphenyl)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one (CID 134265173) is 1-[3-[5-amino-3-(2-fluoro-4-pyridin-2-yloxyphenyl)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[3-[5-amino-3-(2-fluoro-4-pyridin-2-yloxyphenyl)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one?
The canonical SMILES for 1-[3-[5-amino-3-(2-fluoro-4-pyridin-2-yloxyphenyl)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCC(c2nc(-c3ccc(Oc4ccccn4)cc3F)n3c(N)nccc23)C1.
What is the InChIKey of 1-[3-[5-amino-3-(2-fluoro-4-pyridin-2-yloxyphenyl)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one?
The InChIKey is XDULIBHAFNYFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O2/c1-2-5-22(33)31-13-10-16(15-31)23-20-9-12-29-25(27)32(20)24(30-23)18-8-7-17(14-19(18)26)34-21-6-3-4-11-28-21/h3-4,6-9,11-12,14,16H,10,13,15H2,1H3,(H2,27,29).
What are the key properties of 1-[3-[5-amino-3-(2-fluoro-4-pyridin-2-yloxyphenyl)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one?
1-[3-[5-amino-3-(2-fluoro-4-pyridin-2-yloxyphenyl)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one has a molecular weight of 456.48 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-amino-3-(2-fluoro-4-pyridin-2-yloxyphenyl)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 134265173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).