3-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenol

C17H13ClN6O — CID 5327831

IUPAC3-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenol
SMILESOc1cccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)c1
InChIInChI=1S/C17H13ClN6O/c18-10-3-1-4-11(7-10)21-15-14-16(20-9-19-15)23-24-17(14)22-12-5-2-6-13(25)8-12/h1-9,25H,(H3,19,20,21,22,23,24)
InChIKeyBUGPWXMPCMTLIX-UHFFFAOYSA-N
MW352.79 g/mol
LogP4.20
Rot. Bonds4

About 3-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenol

3-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenol (PubChem CID 5327831) has the molecular formula C17H13ClN6O and a molecular weight of 352.79 g/mol. Its IUPAC name is 3-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenol.

Molecular Properties

Compound Name3-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenol
PubChem CID5327831
Molecular FormulaC17H13ClN6O
Molecular Weight352.79 g/mol
Exact Mass352.08
IUPAC Name3-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenol
SMILESOc1cccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)c1
InChIInChI=1S/C17H13ClN6O/c18-10-3-1-4-11(7-10)21-15-14-16(20-9-19-15)23-24-17(14)22-12-5-2-6-13(25)8-12/h1-9,25H,(H3,19,20,21,22,23,24)
InChIKeyBUGPWXMPCMTLIX-UHFFFAOYSA-N
XLogP4.20
TPSA98.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.79
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

CID 5327828
CID 5327828
CID 5327829
CID 5327829
CID 5327830
CID 5327830
CID 5327837
CID 5327837
CID 5327838
CID 5327838
CID 5327840
CID 5327840
CID 135402835
CID 135402835
CID 145980843
CID 145980843
CID 145991326
CID 145991326
CID 5327847
CID 5327847
CID 134158401
CID 134158401
CID 168283721
CID 168283721

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenol?
The IUPAC name of 3-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenol (CID 5327831) is 3-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenol.
What is the SMILES notation for 3-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenol?
The canonical SMILES for 3-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenol is Oc1cccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)c1.
What is the InChIKey of 3-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenol?
The InChIKey is BUGPWXMPCMTLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN6O/c18-10-3-1-4-11(7-10)21-15-14-16(20-9-19-15)23-24-17(14)22-12-5-2-6-13(25)8-12/h1-9,25H,(H3,19,20,21,22,23,24).
What are the key properties of 3-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenol?
3-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenol has a molecular weight of 352.79 g/mol, XLogP of 4.20, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenol is sourced from PubChem (CID 5327831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).