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

C22H29N5O4 — CID 85472690

IUPACmethyl 2-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]acetate
SMILESCNCC(O)COc1cccc(-c2cc(NCC(=O)OC)c3cnn(C(C)C)c3n2)c1
InChIInChI=1S/C22H29N5O4/c1-14(2)27-22-18(11-25-27)20(24-12-21(29)30-4)9-19(26-22)15-6-5-7-17(8-15)31-13-16(28)10-23-3/h5-9,11,14,16,23,28H,10,12-13H2,1-4H3,(H,24,26)
InChIKeyQUJKGPOAPBEYAE-UHFFFAOYSA-N
MW427.51 g/mol
LogP2.22
Rot. Bonds10

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

methyl 2-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]acetate (PubChem CID 85472690) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is methyl 2-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]acetate
PubChem CID85472690
Molecular FormulaC22H29N5O4
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC Namemethyl 2-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]acetate
SMILESCNCC(O)COc1cccc(-c2cc(NCC(=O)OC)c3cnn(C(C)C)c3n2)c1
InChIInChI=1S/C22H29N5O4/c1-14(2)27-22-18(11-25-27)20(24-12-21(29)30-4)9-19(26-22)15-6-5-7-17(8-15)31-13-16(28)10-23-3/h5-9,11,14,16,23,28H,10,12-13H2,1-4H3,(H,24,26)
InChIKeyQUJKGPOAPBEYAE-UHFFFAOYSA-N
XLogP2.22
TPSA110.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 52.22
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-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]acetate?
The IUPAC name of methyl 2-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]acetate (CID 85472690) is methyl 2-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]acetate.
What is the SMILES notation for methyl 2-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]acetate?
The canonical SMILES for methyl 2-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]acetate is CNCC(O)COc1cccc(-c2cc(NCC(=O)OC)c3cnn(C(C)C)c3n2)c1.
What is the InChIKey of methyl 2-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]acetate?
The InChIKey is QUJKGPOAPBEYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4/c1-14(2)27-22-18(11-25-27)20(24-12-21(29)30-4)9-19(26-22)15-6-5-7-17(8-15)31-13-16(28)10-23-3/h5-9,11,14,16,23,28H,10,12-13H2,1-4H3,(H,24,26).
What are the key properties of methyl 2-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]acetate?
methyl 2-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]acetate has a molecular weight of 427.51 g/mol, XLogP of 2.22, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]acetate is sourced from PubChem (CID 85472690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).