5-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenol

C16H18N6O2 — CID 24905311

IUPAC5-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenol
SMILESCOc1ccc(-c2nn([C@@H]3CCNC3)c3ncnc(N)c23)cc1O
InChIInChI=1S/C16H18N6O2/c1-24-12-3-2-9(6-11(12)23)14-13-15(17)19-8-20-16(13)22(21-14)10-4-5-18-7-10/h2-3,6,8,10,18,23H,4-5,7H2,1H3,(H2,17,19,20)/t10-/m1/s1
InChIKeyBJNPYRHGWJVECX-SNVBAGLBSA-N
MW326.36 g/mol
LogP1.32
Rot. Bonds3

About 5-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenol

5-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenol (PubChem CID 24905311) has the molecular formula C16H18N6O2 and a molecular weight of 326.36 g/mol. Its IUPAC name is 5-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenol.

Molecular Properties

Compound Name5-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenol
PubChem CID24905311
Molecular FormulaC16H18N6O2
Molecular Weight326.36 g/mol
Exact Mass326.15
IUPAC Name5-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenol
SMILESCOc1ccc(-c2nn([C@@H]3CCNC3)c3ncnc(N)c23)cc1O
InChIInChI=1S/C16H18N6O2/c1-24-12-3-2-9(6-11(12)23)14-13-15(17)19-8-20-16(13)22(21-14)10-4-5-18-7-10/h2-3,6,8,10,18,23H,4-5,7H2,1H3,(H2,17,19,20)/t10-/m1/s1
InChIKeyBJNPYRHGWJVECX-SNVBAGLBSA-N
XLogP1.32
TPSA111.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenol?
The IUPAC name of 5-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenol (CID 24905311) is 5-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenol.
What is the SMILES notation for 5-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenol?
The canonical SMILES for 5-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenol is COc1ccc(-c2nn([C@@H]3CCNC3)c3ncnc(N)c23)cc1O.
What is the InChIKey of 5-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenol?
The InChIKey is BJNPYRHGWJVECX-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H18N6O2/c1-24-12-3-2-9(6-11(12)23)14-13-15(17)19-8-20-16(13)22(21-14)10-4-5-18-7-10/h2-3,6,8,10,18,23H,4-5,7H2,1H3,(H2,17,19,20)/t10-/m1/s1.
What are the key properties of 5-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenol?
5-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenol has a molecular weight of 326.36 g/mol, XLogP of 1.32, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenol is sourced from PubChem (CID 24905311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).