2-[4-[[4-[3-cyclopropyl-1-[(2S,6R)-2,6-dimethyloxan-4-yl]pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol

C26H33N5O3 — CID 155450772

IUPAC2-[4-[[4-[3-cyclopropyl-1-[(2S,6R)-2,6-dimethyloxan-4-yl]pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol
SMILESC[C@@H]1CC(n2nc(C3CC3)cc2Oc2ccnc(Nc3ccnc(C(C)(C)O)c3)c2)C[C@H](C)O1
InChIInChI=1S/C26H33N5O3/c1-16-11-20(12-17(2)33-16)31-25(15-22(30-31)18-5-6-18)34-21-8-10-28-24(14-21)29-19-7-9-27-23(13-19)26(3,4)32/h7-10,13-18,20,32H,5-6,11-12H2,1-4H3,(H,27,28,29)/t16-,17+,20?
InChIKeyTUVNJONRTOZETL-XEWABKELSA-N
MW463.58 g/mol
LogP5.44
Rot. Bonds7

About 2-[4-[[4-[3-cyclopropyl-1-[(2S,6R)-2,6-dimethyloxan-4-yl]pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol

2-[4-[[4-[3-cyclopropyl-1-[(2S,6R)-2,6-dimethyloxan-4-yl]pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol (PubChem CID 155450772) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is 2-[4-[[4-[3-cyclopropyl-1-[(2S,6R)-2,6-dimethyloxan-4-yl]pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[[4-[3-cyclopropyl-1-[(2S,6R)-2,6-dimethyloxan-4-yl]pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol
PubChem CID155450772
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC Name2-[4-[[4-[3-cyclopropyl-1-[(2S,6R)-2,6-dimethyloxan-4-yl]pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol
SMILESC[C@@H]1CC(n2nc(C3CC3)cc2Oc2ccnc(Nc3ccnc(C(C)(C)O)c3)c2)C[C@H](C)O1
InChIInChI=1S/C26H33N5O3/c1-16-11-20(12-17(2)33-16)31-25(15-22(30-31)18-5-6-18)34-21-8-10-28-24(14-21)29-19-7-9-27-23(13-19)26(3,4)32/h7-10,13-18,20,32H,5-6,11-12H2,1-4H3,(H,27,28,29)/t16-,17+,20?
InChIKeyTUVNJONRTOZETL-XEWABKELSA-N
XLogP5.44
TPSA94.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[3-cyclopropyl-1-[(2S,6R)-2,6-dimethyloxan-4-yl]pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol?
The IUPAC name of 2-[4-[[4-[3-cyclopropyl-1-[(2S,6R)-2,6-dimethyloxan-4-yl]pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol (CID 155450772) is 2-[4-[[4-[3-cyclopropyl-1-[(2S,6R)-2,6-dimethyloxan-4-yl]pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[4-[[4-[3-cyclopropyl-1-[(2S,6R)-2,6-dimethyloxan-4-yl]pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[4-[[4-[3-cyclopropyl-1-[(2S,6R)-2,6-dimethyloxan-4-yl]pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol is C[C@@H]1CC(n2nc(C3CC3)cc2Oc2ccnc(Nc3ccnc(C(C)(C)O)c3)c2)C[C@H](C)O1.
What is the InChIKey of 2-[4-[[4-[3-cyclopropyl-1-[(2S,6R)-2,6-dimethyloxan-4-yl]pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol?
The InChIKey is TUVNJONRTOZETL-XEWABKELSA-N. The full InChI is InChI=1S/C26H33N5O3/c1-16-11-20(12-17(2)33-16)31-25(15-22(30-31)18-5-6-18)34-21-8-10-28-24(14-21)29-19-7-9-27-23(13-19)26(3,4)32/h7-10,13-18,20,32H,5-6,11-12H2,1-4H3,(H,27,28,29)/t16-,17+,20?.
What are the key properties of 2-[4-[[4-[3-cyclopropyl-1-[(2S,6R)-2,6-dimethyloxan-4-yl]pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol?
2-[4-[[4-[3-cyclopropyl-1-[(2S,6R)-2,6-dimethyloxan-4-yl]pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol has a molecular weight of 463.58 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[3-cyclopropyl-1-[(2S,6R)-2,6-dimethyloxan-4-yl]pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 155450772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).