2-(3-fluoropyrrolidin-1-yl)-5-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile

C22H23FN8O — CID 90358805

IUPAC2-(3-fluoropyrrolidin-1-yl)-5-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnn(C4CCOCC4)c3)n2)cnc1N1CCC(F)C1
InChIInChI=1S/C22H23FN8O/c23-17-2-6-30(13-17)21-15(10-24)9-16(11-26-21)20-1-5-25-22(29-20)28-18-12-27-31(14-18)19-3-7-32-8-4-19/h1,5,9,11-12,14,17,19H,2-4,6-8,13H2,(H,25,28,29)
InChIKeyFKUZIUAJXNZFOK-UHFFFAOYSA-N
MW434.48 g/mol
LogP3.25
Rot. Bonds5

About 2-(3-fluoropyrrolidin-1-yl)-5-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile

2-(3-fluoropyrrolidin-1-yl)-5-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile (PubChem CID 90358805) has the molecular formula C22H23FN8O and a molecular weight of 434.48 g/mol. Its IUPAC name is 2-(3-fluoropyrrolidin-1-yl)-5-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(3-fluoropyrrolidin-1-yl)-5-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
PubChem CID90358805
Molecular FormulaC22H23FN8O
Molecular Weight434.48 g/mol
Exact Mass434.20
IUPAC Name2-(3-fluoropyrrolidin-1-yl)-5-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnn(C4CCOCC4)c3)n2)cnc1N1CCC(F)C1
InChIInChI=1S/C22H23FN8O/c23-17-2-6-30(13-17)21-15(10-24)9-16(11-26-21)20-1-5-25-22(29-20)28-18-12-27-31(14-18)19-3-7-32-8-4-19/h1,5,9,11-12,14,17,19H,2-4,6-8,13H2,(H,25,28,29)
InChIKeyFKUZIUAJXNZFOK-UHFFFAOYSA-N
XLogP3.25
TPSA104.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoropyrrolidin-1-yl)-5-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-(3-fluoropyrrolidin-1-yl)-5-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile (CID 90358805) is 2-(3-fluoropyrrolidin-1-yl)-5-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-(3-fluoropyrrolidin-1-yl)-5-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-(3-fluoropyrrolidin-1-yl)-5-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile is N#Cc1cc(-c2ccnc(Nc3cnn(C4CCOCC4)c3)n2)cnc1N1CCC(F)C1.
What is the InChIKey of 2-(3-fluoropyrrolidin-1-yl)-5-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile?
The InChIKey is FKUZIUAJXNZFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN8O/c23-17-2-6-30(13-17)21-15(10-24)9-16(11-26-21)20-1-5-25-22(29-20)28-18-12-27-31(14-18)19-3-7-32-8-4-19/h1,5,9,11-12,14,17,19H,2-4,6-8,13H2,(H,25,28,29).
What are the key properties of 2-(3-fluoropyrrolidin-1-yl)-5-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile?
2-(3-fluoropyrrolidin-1-yl)-5-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile has a molecular weight of 434.48 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoropyrrolidin-1-yl)-5-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 90358805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).