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

C24H21FN6O2 — CID 134264473

IUPAC1-[3-[5-amino-3-(3-fluoro-4-pyridin-2-yloxyphenyl)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2nc(-c3ccc(Oc4ccccn4)c(F)c3)n3c(N)nccc23)C1
InChIInChI=1S/C24H21FN6O2/c1-2-21(32)30-12-9-16(14-30)22-18-8-11-28-24(26)31(18)23(29-22)15-6-7-19(17(25)13-15)33-20-5-3-4-10-27-20/h2-8,10-11,13,16H,1,9,12,14H2,(H2,26,28)
InChIKeyDTCMRQJTWPMMAH-UHFFFAOYSA-N
MW444.47 g/mol
LogP3.81
Rot. Bonds5

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

1-[3-[5-amino-3-(3-fluoro-4-pyridin-2-yloxyphenyl)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 134264473) has the molecular formula C24H21FN6O2 and a molecular weight of 444.47 g/mol. Its IUPAC name is 1-[3-[5-amino-3-(3-fluoro-4-pyridin-2-yloxyphenyl)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[5-amino-3-(3-fluoro-4-pyridin-2-yloxyphenyl)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID134264473
Molecular FormulaC24H21FN6O2
Molecular Weight444.47 g/mol
Exact Mass444.17
IUPAC Name1-[3-[5-amino-3-(3-fluoro-4-pyridin-2-yloxyphenyl)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2nc(-c3ccc(Oc4ccccn4)c(F)c3)n3c(N)nccc23)C1
InChIInChI=1S/C24H21FN6O2/c1-2-21(32)30-12-9-16(14-30)22-18-8-11-28-24(26)31(18)23(29-22)15-6-7-19(17(25)13-15)33-20-5-3-4-10-27-20/h2-8,10-11,13,16H,1,9,12,14H2,(H2,26,28)
InChIKeyDTCMRQJTWPMMAH-UHFFFAOYSA-N
XLogP3.81
TPSA98.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-amino-3-(3-fluoro-4-pyridin-2-yloxyphenyl)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[5-amino-3-(3-fluoro-4-pyridin-2-yloxyphenyl)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 134264473) is 1-[3-[5-amino-3-(3-fluoro-4-pyridin-2-yloxyphenyl)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[5-amino-3-(3-fluoro-4-pyridin-2-yloxyphenyl)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[5-amino-3-(3-fluoro-4-pyridin-2-yloxyphenyl)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2nc(-c3ccc(Oc4ccccn4)c(F)c3)n3c(N)nccc23)C1.
What is the InChIKey of 1-[3-[5-amino-3-(3-fluoro-4-pyridin-2-yloxyphenyl)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is DTCMRQJTWPMMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O2/c1-2-21(32)30-12-9-16(14-30)22-18-8-11-28-24(26)31(18)23(29-22)15-6-7-19(17(25)13-15)33-20-5-3-4-10-27-20/h2-8,10-11,13,16H,1,9,12,14H2,(H2,26,28).
What are the key properties of 1-[3-[5-amino-3-(3-fluoro-4-pyridin-2-yloxyphenyl)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[5-amino-3-(3-fluoro-4-pyridin-2-yloxyphenyl)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 444.47 g/mol, XLogP of 3.81, 5 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-(3-fluoro-4-pyridin-2-yloxyphenyl)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 134264473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).