4-[4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzonitrile

C22H20FN7O — CID 58017022

IUPAC4-[4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzonitrile
SMILESN#Cc1ccc(N2CCc3c(OC4CCN(c5ncc(F)cn5)CC4)ncnc32)cc1
InChIInChI=1S/C22H20FN7O/c23-16-12-25-22(26-13-16)29-8-5-18(6-9-29)31-21-19-7-10-30(20(19)27-14-28-21)17-3-1-15(11-24)2-4-17/h1-4,12-14,18H,5-10H2
InChIKeyWPLQFUYYYUEFAU-UHFFFAOYSA-N
MW417.45 g/mol
LogP3.02
Rot. Bonds4

About 4-[4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzonitrile

4-[4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzonitrile (PubChem CID 58017022) has the molecular formula C22H20FN7O and a molecular weight of 417.45 g/mol. Its IUPAC name is 4-[4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzonitrile
PubChem CID58017022
Molecular FormulaC22H20FN7O
Molecular Weight417.45 g/mol
Exact Mass417.17
IUPAC Name4-[4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzonitrile
SMILESN#Cc1ccc(N2CCc3c(OC4CCN(c5ncc(F)cn5)CC4)ncnc32)cc1
InChIInChI=1S/C22H20FN7O/c23-16-12-25-22(26-13-16)29-8-5-18(6-9-29)31-21-19-7-10-30(20(19)27-14-28-21)17-3-1-15(11-24)2-4-17/h1-4,12-14,18H,5-10H2
InChIKeyWPLQFUYYYUEFAU-UHFFFAOYSA-N
XLogP3.02
TPSA91.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzonitrile?
The IUPAC name of 4-[4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzonitrile (CID 58017022) is 4-[4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzonitrile.
What is the SMILES notation for 4-[4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzonitrile?
The canonical SMILES for 4-[4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzonitrile is N#Cc1ccc(N2CCc3c(OC4CCN(c5ncc(F)cn5)CC4)ncnc32)cc1.
What is the InChIKey of 4-[4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzonitrile?
The InChIKey is WPLQFUYYYUEFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN7O/c23-16-12-25-22(26-13-16)29-8-5-18(6-9-29)31-21-19-7-10-30(20(19)27-14-28-21)17-3-1-15(11-24)2-4-17/h1-4,12-14,18H,5-10H2.
What are the key properties of 4-[4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzonitrile?
4-[4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzonitrile has a molecular weight of 417.45 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzonitrile is sourced from PubChem (CID 58017022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).