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

C25H29N5O3 — CID 85472938

IUPAC3-[[[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]methyl]phenol
SMILESCC(C)n1ncc2c(NCc3cccc(O)c3)cc(-c3cccc(OCC(O)CN)c3)nc21
InChIInChI=1S/C25H29N5O3/c1-16(2)30-25-22(14-28-30)24(27-13-17-5-3-7-19(31)9-17)11-23(29-25)18-6-4-8-21(10-18)33-15-20(32)12-26/h3-11,14,16,20,31-32H,12-13,15,26H2,1-2H3,(H,27,29)
InChIKeyYPYCRSLUCDAFBO-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.70
Rot. Bonds9

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

3-[[[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]methyl]phenol (PubChem CID 85472938) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 3-[[[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]methyl]phenol.

Molecular Properties

Compound Name3-[[[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]methyl]phenol
PubChem CID85472938
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name3-[[[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]methyl]phenol
SMILESCC(C)n1ncc2c(NCc3cccc(O)c3)cc(-c3cccc(OCC(O)CN)c3)nc21
InChIInChI=1S/C25H29N5O3/c1-16(2)30-25-22(14-28-30)24(27-13-17-5-3-7-19(31)9-17)11-23(29-25)18-6-4-8-21(10-18)33-15-20(32)12-26/h3-11,14,16,20,31-32H,12-13,15,26H2,1-2H3,(H,27,29)
InChIKeyYPYCRSLUCDAFBO-UHFFFAOYSA-N
XLogP3.70
TPSA118.45 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]methyl]phenol?
The IUPAC name of 3-[[[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]methyl]phenol (CID 85472938) is 3-[[[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]methyl]phenol.
What is the SMILES notation for 3-[[[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]methyl]phenol?
The canonical SMILES for 3-[[[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]methyl]phenol is CC(C)n1ncc2c(NCc3cccc(O)c3)cc(-c3cccc(OCC(O)CN)c3)nc21.
What is the InChIKey of 3-[[[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]methyl]phenol?
The InChIKey is YPYCRSLUCDAFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-16(2)30-25-22(14-28-30)24(27-13-17-5-3-7-19(31)9-17)11-23(29-25)18-6-4-8-21(10-18)33-15-20(32)12-26/h3-11,14,16,20,31-32H,12-13,15,26H2,1-2H3,(H,27,29).
What are the key properties of 3-[[[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]methyl]phenol?
3-[[[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]methyl]phenol has a molecular weight of 447.54 g/mol, XLogP of 3.70, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]methyl]phenol is sourced from PubChem (CID 85472938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).