methyl 2-[[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]acetate

C21H27N5O4 — CID 85472567

IUPACmethyl 2-[[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]acetate
SMILESCOC(=O)CNc1cc(-c2cccc(OCC(O)CN)c2)nc2c1cnn2C(C)C
InChIInChI=1S/C21H27N5O4/c1-13(2)26-21-17(10-24-26)19(23-11-20(28)29-3)8-18(25-21)14-5-4-6-16(7-14)30-12-15(27)9-22/h4-8,10,13,15,27H,9,11-12,22H2,1-3H3,(H,23,25)
InChIKeyCCEFIINNEBUNDQ-UHFFFAOYSA-N
MW413.48 g/mol
LogP1.96
Rot. Bonds9

About methyl 2-[[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]acetate

methyl 2-[[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]acetate (PubChem CID 85472567) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is methyl 2-[[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]acetate
PubChem CID85472567
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Namemethyl 2-[[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]acetate
SMILESCOC(=O)CNc1cc(-c2cccc(OCC(O)CN)c2)nc2c1cnn2C(C)C
InChIInChI=1S/C21H27N5O4/c1-13(2)26-21-17(10-24-26)19(23-11-20(28)29-3)8-18(25-21)14-5-4-6-16(7-14)30-12-15(27)9-22/h4-8,10,13,15,27H,9,11-12,22H2,1-3H3,(H,23,25)
InChIKeyCCEFIINNEBUNDQ-UHFFFAOYSA-N
XLogP1.96
TPSA124.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]acetate?
The IUPAC name of methyl 2-[[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]acetate (CID 85472567) is methyl 2-[[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]acetate.
What is the SMILES notation for methyl 2-[[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]acetate?
The canonical SMILES for methyl 2-[[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]acetate is COC(=O)CNc1cc(-c2cccc(OCC(O)CN)c2)nc2c1cnn2C(C)C.
What is the InChIKey of methyl 2-[[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]acetate?
The InChIKey is CCEFIINNEBUNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4/c1-13(2)26-21-17(10-24-26)19(23-11-20(28)29-3)8-18(25-21)14-5-4-6-16(7-14)30-12-15(27)9-22/h4-8,10,13,15,27H,9,11-12,22H2,1-3H3,(H,23,25).
What are the key properties of methyl 2-[[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]acetate?
methyl 2-[[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]acetate has a molecular weight of 413.48 g/mol, XLogP of 1.96, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]acetate is sourced from PubChem (CID 85472567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).