1-[2-[4-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]ethyl]pyrrolidin-3-ol

C21H25N9O2 — CID 71666158

IUPAC1-[2-[4-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]ethyl]pyrrolidin-3-ol
SMILESCCOc1ccc(-n2nnc3cnc(Nc4cnn(CCN5CCC(O)C5)c4)nc32)cc1
InChIInChI=1S/C21H25N9O2/c1-2-32-18-5-3-16(4-6-18)30-20-19(26-27-30)12-22-21(25-20)24-15-11-23-29(13-15)10-9-28-8-7-17(31)14-28/h3-6,11-13,17,31H,2,7-10,14H2,1H3,(H,22,24,25)
InChIKeyBFLFWVUEPBBIKR-UHFFFAOYSA-N
MW435.49 g/mol
LogP1.62
Rot. Bonds8

About 1-[2-[4-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]ethyl]pyrrolidin-3-ol

1-[2-[4-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]ethyl]pyrrolidin-3-ol (PubChem CID 71666158) has the molecular formula C21H25N9O2 and a molecular weight of 435.49 g/mol. Its IUPAC name is 1-[2-[4-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]ethyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[2-[4-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]ethyl]pyrrolidin-3-ol
PubChem CID71666158
Molecular FormulaC21H25N9O2
Molecular Weight435.49 g/mol
Exact Mass435.21
IUPAC Name1-[2-[4-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]ethyl]pyrrolidin-3-ol
SMILESCCOc1ccc(-n2nnc3cnc(Nc4cnn(CCN5CCC(O)C5)c4)nc32)cc1
InChIInChI=1S/C21H25N9O2/c1-2-32-18-5-3-16(4-6-18)30-20-19(26-27-30)12-22-21(25-20)24-15-11-23-29(13-15)10-9-28-8-7-17(31)14-28/h3-6,11-13,17,31H,2,7-10,14H2,1H3,(H,22,24,25)
InChIKeyBFLFWVUEPBBIKR-UHFFFAOYSA-N
XLogP1.62
TPSA119.04 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.49
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]ethyl]pyrrolidin-3-ol?
The IUPAC name of 1-[2-[4-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]ethyl]pyrrolidin-3-ol (CID 71666158) is 1-[2-[4-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]ethyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[2-[4-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]ethyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[2-[4-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]ethyl]pyrrolidin-3-ol is CCOc1ccc(-n2nnc3cnc(Nc4cnn(CCN5CCC(O)C5)c4)nc32)cc1.
What is the InChIKey of 1-[2-[4-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]ethyl]pyrrolidin-3-ol?
The InChIKey is BFLFWVUEPBBIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N9O2/c1-2-32-18-5-3-16(4-6-18)30-20-19(26-27-30)12-22-21(25-20)24-15-11-23-29(13-15)10-9-28-8-7-17(31)14-28/h3-6,11-13,17,31H,2,7-10,14H2,1H3,(H,22,24,25).
What are the key properties of 1-[2-[4-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]ethyl]pyrrolidin-3-ol?
1-[2-[4-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]ethyl]pyrrolidin-3-ol has a molecular weight of 435.49 g/mol, XLogP of 1.62, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]ethyl]pyrrolidin-3-ol is sourced from PubChem (CID 71666158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).