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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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).