5-[4-amino-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-hydroxy-N'-methylbenzenecarboximidamide

C19H24N8O2 — CID 136950940

IUPAC5-[4-amino-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-hydroxy-N'-methylbenzenecarboximidamide
SMILESC/N=C(\N)c1cc(-c2nn(CCN3CCOCC3)c3ncnc(N)c23)ccc1O
InChIInChI=1S/C19H24N8O2/c1-22-17(20)13-10-12(2-3-14(13)28)16-15-18(21)23-11-24-19(15)27(25-16)5-4-26-6-8-29-9-7-26/h2-3,10-11,28H,4-9H2,1H3,(H2,20,22)(H2,21,23,24)
InChIKeyMIAZMVHHDDJQTB-UHFFFAOYSA-N
MW396.46 g/mol
LogP0.45
Rot. Bonds5

About 5-[4-amino-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-hydroxy-N'-methylbenzenecarboximidamide

5-[4-amino-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-hydroxy-N'-methylbenzenecarboximidamide (PubChem CID 136950940) has the molecular formula C19H24N8O2 and a molecular weight of 396.46 g/mol. Its IUPAC name is 5-[4-amino-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-hydroxy-N'-methylbenzenecarboximidamide.

Molecular Properties

Compound Name5-[4-amino-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-hydroxy-N'-methylbenzenecarboximidamide
PubChem CID136950940
Molecular FormulaC19H24N8O2
Molecular Weight396.46 g/mol
Exact Mass396.20
IUPAC Name5-[4-amino-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-hydroxy-N'-methylbenzenecarboximidamide
SMILESC/N=C(\N)c1cc(-c2nn(CCN3CCOCC3)c3ncnc(N)c23)ccc1O
InChIInChI=1S/C19H24N8O2/c1-22-17(20)13-10-12(2-3-14(13)28)16-15-18(21)23-11-24-19(15)27(25-16)5-4-26-6-8-29-9-7-26/h2-3,10-11,28H,4-9H2,1H3,(H2,20,22)(H2,21,23,24)
InChIKeyMIAZMVHHDDJQTB-UHFFFAOYSA-N
XLogP0.45
TPSA140.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 72694334
2-[4-amino-3-(6-ethoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-morpholin-4-ylethanone
CID 135334476
3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(3-morpholin-4-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 72694337
5-(4-amino-1-propylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine
CID 154677705
5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-bromophenol
CID 24905331
1-[4-[5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]propan-1-one
CID 167297547
3-(4-bromophenyl)-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine;quinolin-8-ol
CID 159257393
3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol
CID 66991555
3-(6-ethoxynaphthalen-2-yl)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 155548620
3-(2,3-dihydro-1-benzofuran-5-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 66580503
5-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine
CID 142467589
5-(4-amino-6-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;5-[4-amino-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-amine;5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;methyl N-[5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,2-benzoxazol-3-yl]carbamate
CID 159558140

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-hydroxy-N'-methylbenzenecarboximidamide?
The IUPAC name of 5-[4-amino-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-hydroxy-N'-methylbenzenecarboximidamide (CID 136950940) is 5-[4-amino-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-hydroxy-N'-methylbenzenecarboximidamide.
What is the SMILES notation for 5-[4-amino-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-hydroxy-N'-methylbenzenecarboximidamide?
The canonical SMILES for 5-[4-amino-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-hydroxy-N'-methylbenzenecarboximidamide is C/N=C(\N)c1cc(-c2nn(CCN3CCOCC3)c3ncnc(N)c23)ccc1O.
What is the InChIKey of 5-[4-amino-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-hydroxy-N'-methylbenzenecarboximidamide?
The InChIKey is MIAZMVHHDDJQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N8O2/c1-22-17(20)13-10-12(2-3-14(13)28)16-15-18(21)23-11-24-19(15)27(25-16)5-4-26-6-8-29-9-7-26/h2-3,10-11,28H,4-9H2,1H3,(H2,20,22)(H2,21,23,24).
What are the key properties of 5-[4-amino-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-hydroxy-N'-methylbenzenecarboximidamide?
5-[4-amino-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-hydroxy-N'-methylbenzenecarboximidamide has a molecular weight of 396.46 g/mol, XLogP of 0.45, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-hydroxy-N'-methylbenzenecarboximidamide is sourced from PubChem (CID 136950940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).