4-[1-cyclopropyl-4-[[2-[[2-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]-4-pyridinyl]oxy]pyrazol-3-yl]benzonitrile

C26H24N6O2 — CID 147109426

IUPAC4-[1-cyclopropyl-4-[[2-[[2-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]-4-pyridinyl]oxy]pyrazol-3-yl]benzonitrile
SMILESCC(C)(O)c1cc(Nc2cc(Oc3cn(C4CC4)nc3-c3ccc(C#N)cc3)ccn2)ccn1
InChIInChI=1S/C26H24N6O2/c1-26(2,33)23-13-19(9-11-28-23)30-24-14-21(10-12-29-24)34-22-16-32(20-7-8-20)31-25(22)18-5-3-17(15-27)4-6-18/h3-6,9-14,16,20,33H,7-8H2,1-2H3,(H,28,29,30)
InChIKeyBMFDPTZPMFMHEN-UHFFFAOYSA-N
MW452.52 g/mol
LogP5.31
Rot. Bonds7

About 4-[1-cyclopropyl-4-[[2-[[2-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]-4-pyridinyl]oxy]pyrazol-3-yl]benzonitrile

4-[1-cyclopropyl-4-[[2-[[2-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]-4-pyridinyl]oxy]pyrazol-3-yl]benzonitrile (PubChem CID 147109426) has the molecular formula C26H24N6O2 and a molecular weight of 452.52 g/mol. Its IUPAC name is 4-[1-cyclopropyl-4-[[2-[[2-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]-4-pyridinyl]oxy]pyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-cyclopropyl-4-[[2-[[2-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]-4-pyridinyl]oxy]pyrazol-3-yl]benzonitrile
PubChem CID147109426
Molecular FormulaC26H24N6O2
Molecular Weight452.52 g/mol
Exact Mass452.20
IUPAC Name4-[1-cyclopropyl-4-[[2-[[2-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]-4-pyridinyl]oxy]pyrazol-3-yl]benzonitrile
SMILESCC(C)(O)c1cc(Nc2cc(Oc3cn(C4CC4)nc3-c3ccc(C#N)cc3)ccn2)ccn1
InChIInChI=1S/C26H24N6O2/c1-26(2,33)23-13-19(9-11-28-23)30-24-14-21(10-12-29-24)34-22-16-32(20-7-8-20)31-25(22)18-5-3-17(15-27)4-6-18/h3-6,9-14,16,20,33H,7-8H2,1-2H3,(H,28,29,30)
InChIKeyBMFDPTZPMFMHEN-UHFFFAOYSA-N
XLogP5.31
TPSA108.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.52
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[1-cyclopropyl-4-[[2-[[2-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]-4-pyridinyl]oxy]pyrazol-3-yl]benzonitrile?
The IUPAC name of 4-[1-cyclopropyl-4-[[2-[[2-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]-4-pyridinyl]oxy]pyrazol-3-yl]benzonitrile (CID 147109426) is 4-[1-cyclopropyl-4-[[2-[[2-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]-4-pyridinyl]oxy]pyrazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[1-cyclopropyl-4-[[2-[[2-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]-4-pyridinyl]oxy]pyrazol-3-yl]benzonitrile?
The canonical SMILES for 4-[1-cyclopropyl-4-[[2-[[2-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]-4-pyridinyl]oxy]pyrazol-3-yl]benzonitrile is CC(C)(O)c1cc(Nc2cc(Oc3cn(C4CC4)nc3-c3ccc(C#N)cc3)ccn2)ccn1.
What is the InChIKey of 4-[1-cyclopropyl-4-[[2-[[2-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]-4-pyridinyl]oxy]pyrazol-3-yl]benzonitrile?
The InChIKey is BMFDPTZPMFMHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O2/c1-26(2,33)23-13-19(9-11-28-23)30-24-14-21(10-12-29-24)34-22-16-32(20-7-8-20)31-25(22)18-5-3-17(15-27)4-6-18/h3-6,9-14,16,20,33H,7-8H2,1-2H3,(H,28,29,30).
What are the key properties of 4-[1-cyclopropyl-4-[[2-[[2-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]-4-pyridinyl]oxy]pyrazol-3-yl]benzonitrile?
4-[1-cyclopropyl-4-[[2-[[2-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]-4-pyridinyl]oxy]pyrazol-3-yl]benzonitrile has a molecular weight of 452.52 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-cyclopropyl-4-[[2-[[2-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]-4-pyridinyl]oxy]pyrazol-3-yl]benzonitrile is sourced from PubChem (CID 147109426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).