2-[[(6-chloro-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]methyl]phenol

C12H10ClN5O — CID 114156842

IUPAC2-[[(6-chloro-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]methyl]phenol
SMILESOc1ccccc1CNc1nc(Cl)nc2[nH]ncc12
InChIInChI=1S/C12H10ClN5O/c13-12-16-10(8-6-15-18-11(8)17-12)14-5-7-3-1-2-4-9(7)19/h1-4,6,19H,5H2,(H2,14,15,16,17,18)
InChIKeyHFPBWBHMQWHJOI-UHFFFAOYSA-N
MW275.70 g/mol
LogP2.32
Rot. Bonds3

About 2-[[(6-chloro-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]methyl]phenol

2-[[(6-chloro-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]methyl]phenol (PubChem CID 114156842) has the molecular formula C12H10ClN5O and a molecular weight of 275.70 g/mol. Its IUPAC name is 2-[[(6-chloro-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]methyl]phenol.

Molecular Properties

Compound Name2-[[(6-chloro-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]methyl]phenol
PubChem CID114156842
Molecular FormulaC12H10ClN5O
Molecular Weight275.70 g/mol
Exact Mass275.06
IUPAC Name2-[[(6-chloro-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]methyl]phenol
SMILESOc1ccccc1CNc1nc(Cl)nc2[nH]ncc12
InChIInChI=1S/C12H10ClN5O/c13-12-16-10(8-6-15-18-11(8)17-12)14-5-7-3-1-2-4-9(7)19/h1-4,6,19H,5H2,(H2,14,15,16,17,18)
InChIKeyHFPBWBHMQWHJOI-UHFFFAOYSA-N
XLogP2.32
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.70
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(6-chloro-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]methyl]phenol?
The IUPAC name of 2-[[(6-chloro-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]methyl]phenol (CID 114156842) is 2-[[(6-chloro-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]methyl]phenol.
What is the SMILES notation for 2-[[(6-chloro-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]methyl]phenol?
The canonical SMILES for 2-[[(6-chloro-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]methyl]phenol is Oc1ccccc1CNc1nc(Cl)nc2[nH]ncc12.
What is the InChIKey of 2-[[(6-chloro-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]methyl]phenol?
The InChIKey is HFPBWBHMQWHJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5O/c13-12-16-10(8-6-15-18-11(8)17-12)14-5-7-3-1-2-4-9(7)19/h1-4,6,19H,5H2,(H2,14,15,16,17,18).
What are the key properties of 2-[[(6-chloro-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]methyl]phenol?
2-[[(6-chloro-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]methyl]phenol has a molecular weight of 275.70 g/mol, XLogP of 2.32, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6-chloro-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]methyl]phenol is sourced from PubChem (CID 114156842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).