4-[3-amino-6-[[(2R)-2-aminocyclohexyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenol

C17H21N7O — CID 122198691

IUPAC4-[3-amino-6-[[(2R)-2-aminocyclohexyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenol
SMILESNc1nn(-c2ccc(O)cc2)c2nc(NC3CCCC[C@H]3N)ncc12
InChIInChI=1S/C17H21N7O/c18-13-3-1-2-4-14(13)21-17-20-9-12-15(19)23-24(16(12)22-17)10-5-7-11(25)8-6-10/h5-9,13-14,25H,1-4,18H2,(H2,19,23)(H,20,21,22)/t13-,14?/m1/s1
InChIKeyAUWFJKGSJMKGCR-KWCCSABGSA-N
MW339.40 g/mol
LogP1.79
Rot. Bonds3

About 4-[3-amino-6-[[(2R)-2-aminocyclohexyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenol

4-[3-amino-6-[[(2R)-2-aminocyclohexyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenol (PubChem CID 122198691) has the molecular formula C17H21N7O and a molecular weight of 339.40 g/mol. Its IUPAC name is 4-[3-amino-6-[[(2R)-2-aminocyclohexyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenol.

Molecular Properties

Compound Name4-[3-amino-6-[[(2R)-2-aminocyclohexyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenol
PubChem CID122198691
Molecular FormulaC17H21N7O
Molecular Weight339.40 g/mol
Exact Mass339.18
IUPAC Name4-[3-amino-6-[[(2R)-2-aminocyclohexyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenol
SMILESNc1nn(-c2ccc(O)cc2)c2nc(NC3CCCC[C@H]3N)ncc12
InChIInChI=1S/C17H21N7O/c18-13-3-1-2-4-14(13)21-17-20-9-12-15(19)23-24(16(12)22-17)10-5-7-11(25)8-6-10/h5-9,13-14,25H,1-4,18H2,(H2,19,23)(H,20,21,22)/t13-,14?/m1/s1
InChIKeyAUWFJKGSJMKGCR-KWCCSABGSA-N
XLogP1.79
TPSA127.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-[[(2R)-2-aminocyclohexyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenol?
The IUPAC name of 4-[3-amino-6-[[(2R)-2-aminocyclohexyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenol (CID 122198691) is 4-[3-amino-6-[[(2R)-2-aminocyclohexyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenol.
What is the SMILES notation for 4-[3-amino-6-[[(2R)-2-aminocyclohexyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenol?
The canonical SMILES for 4-[3-amino-6-[[(2R)-2-aminocyclohexyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenol is Nc1nn(-c2ccc(O)cc2)c2nc(NC3CCCC[C@H]3N)ncc12.
What is the InChIKey of 4-[3-amino-6-[[(2R)-2-aminocyclohexyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenol?
The InChIKey is AUWFJKGSJMKGCR-KWCCSABGSA-N. The full InChI is InChI=1S/C17H21N7O/c18-13-3-1-2-4-14(13)21-17-20-9-12-15(19)23-24(16(12)22-17)10-5-7-11(25)8-6-10/h5-9,13-14,25H,1-4,18H2,(H2,19,23)(H,20,21,22)/t13-,14?/m1/s1.
What are the key properties of 4-[3-amino-6-[[(2R)-2-aminocyclohexyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenol?
4-[3-amino-6-[[(2R)-2-aminocyclohexyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenol has a molecular weight of 339.40 g/mol, XLogP of 1.79, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-[[(2R)-2-aminocyclohexyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenol is sourced from PubChem (CID 122198691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).