5-amino-6-(2-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-4-one

C11H9ClN6O — CID 3072251

IUPAC5-amino-6-(2-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESNn1c(Nc2ccccc2Cl)nc2[nH]ncc2c1=O
InChIInChI=1S/C11H9ClN6O/c12-7-3-1-2-4-8(7)15-11-16-9-6(5-14-17-9)10(19)18(11)13/h1-5H,13H2,(H2,14,15,16,17)
InChIKeyMQNDIKTUTPUKGM-UHFFFAOYSA-N
MW276.69 g/mol
LogP1.23
Rot. Bonds2

About 5-amino-6-(2-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-4-one

5-amino-6-(2-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 3072251) has the molecular formula C11H9ClN6O and a molecular weight of 276.69 g/mol. Its IUPAC name is 5-amino-6-(2-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-6-(2-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID3072251
Molecular FormulaC11H9ClN6O
Molecular Weight276.69 g/mol
Exact Mass276.05
IUPAC Name5-amino-6-(2-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESNn1c(Nc2ccccc2Cl)nc2[nH]ncc2c1=O
InChIInChI=1S/C11H9ClN6O/c12-7-3-1-2-4-8(7)15-11-16-9-6(5-14-17-9)10(19)18(11)13/h1-5H,13H2,(H2,14,15,16,17)
InChIKeyMQNDIKTUTPUKGM-UHFFFAOYSA-N
XLogP1.23
TPSA101.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.69
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-(2-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-amino-6-(2-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-4-one (CID 3072251) is 5-amino-6-(2-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-amino-6-(2-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-amino-6-(2-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-4-one is Nn1c(Nc2ccccc2Cl)nc2[nH]ncc2c1=O.
What is the InChIKey of 5-amino-6-(2-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is MQNDIKTUTPUKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN6O/c12-7-3-1-2-4-8(7)15-11-16-9-6(5-14-17-9)10(19)18(11)13/h1-5H,13H2,(H2,14,15,16,17).
What are the key properties of 5-amino-6-(2-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-4-one?
5-amino-6-(2-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 276.69 g/mol, XLogP of 1.23, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-(2-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 3072251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).