6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3-methyl-4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylic acid

C26H35N5O5 — CID 90426394

IUPAC6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3-methyl-4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCNCC(O)COc1cccc(-c2nc3c(c(C)nn3C(C)C)c(NC3CCOCC3)c2C(=O)O)c1
InChIInChI=1S/C26H35N5O5/c1-15(2)31-25-21(16(3)30-31)24(28-18-8-10-35-11-9-18)22(26(33)34)23(29-25)17-6-5-7-20(12-17)36-14-19(32)13-27-4/h5-7,12,15,18-19,27,32H,8-11,13-14H2,1-4H3,(H,28,29)(H,33,34)
InChIKeyLDGHPGULCIESPK-UHFFFAOYSA-N
MW497.60 g/mol
LogP3.24
Rot. Bonds10

About 6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3-methyl-4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylic acid

6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3-methyl-4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylic acid (PubChem CID 90426394) has the molecular formula C26H35N5O5 and a molecular weight of 497.60 g/mol. Its IUPAC name is 6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3-methyl-4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3-methyl-4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylic acid
PubChem CID90426394
Molecular FormulaC26H35N5O5
Molecular Weight497.60 g/mol
Exact Mass497.26
IUPAC Name6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3-methyl-4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCNCC(O)COc1cccc(-c2nc3c(c(C)nn3C(C)C)c(NC3CCOCC3)c2C(=O)O)c1
InChIInChI=1S/C26H35N5O5/c1-15(2)31-25-21(16(3)30-31)24(28-18-8-10-35-11-9-18)22(26(33)34)23(29-25)17-6-5-7-20(12-17)36-14-19(32)13-27-4/h5-7,12,15,18-19,27,32H,8-11,13-14H2,1-4H3,(H,28,29)(H,33,34)
InChIKeyLDGHPGULCIESPK-UHFFFAOYSA-N
XLogP3.24
TPSA130.76 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(oxan-4-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 118881337
(2S)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118883582
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118881027
(2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118883751
1-[3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118883937
1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 144708191
1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol
CID 118883628
1-[3-[4-[4-(2-methoxyethoxy)piperidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118883915
ethane;1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 145048099
[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamic acid
CID 130476080
1-[3-[5-(cyclopropanecarboximidoyl)-4-(oxan-4-ylamino)-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol
CID 134216469
2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-N-(oxan-4-yl)-6-(oxolan-3-ylmethyl)pyrimidine-4-carboxamide
CID 147428130

Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3-methyl-4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
The IUPAC name of 6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3-methyl-4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylic acid (CID 90426394) is 6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3-methyl-4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3-methyl-4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
The canonical SMILES for 6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3-methyl-4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylic acid is CNCC(O)COc1cccc(-c2nc3c(c(C)nn3C(C)C)c(NC3CCOCC3)c2C(=O)O)c1.
What is the InChIKey of 6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3-methyl-4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
The InChIKey is LDGHPGULCIESPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O5/c1-15(2)31-25-21(16(3)30-31)24(28-18-8-10-35-11-9-18)22(26(33)34)23(29-25)17-6-5-7-20(12-17)36-14-19(32)13-27-4/h5-7,12,15,18-19,27,32H,8-11,13-14H2,1-4H3,(H,28,29)(H,33,34).
What are the key properties of 6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3-methyl-4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3-methyl-4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylic acid has a molecular weight of 497.60 g/mol, XLogP of 3.24, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3-methyl-4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 90426394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).