5-[4-amino-1-(pyrrolidin-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol

C16H17ClN6O — CID 24905304

IUPAC5-[4-amino-1-(pyrrolidin-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol
SMILESNc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2CC1CCCN1
InChIInChI=1S/C16H17ClN6O/c17-11-4-3-9(6-12(11)24)14-13-15(18)20-8-21-16(13)23(22-14)7-10-2-1-5-19-10/h3-4,6,8,10,19,24H,1-2,5,7H2,(H2,18,20,21)
InChIKeyIBSCAHNKEHRFKF-UHFFFAOYSA-N
MW344.81 g/mol
LogP2.19
Rot. Bonds3

About 5-[4-amino-1-(pyrrolidin-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol

5-[4-amino-1-(pyrrolidin-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol (PubChem CID 24905304) has the molecular formula C16H17ClN6O and a molecular weight of 344.81 g/mol. Its IUPAC name is 5-[4-amino-1-(pyrrolidin-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol.

Molecular Properties

Compound Name5-[4-amino-1-(pyrrolidin-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol
PubChem CID24905304
Molecular FormulaC16H17ClN6O
Molecular Weight344.81 g/mol
Exact Mass344.12
IUPAC Name5-[4-amino-1-(pyrrolidin-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol
SMILESNc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2CC1CCCN1
InChIInChI=1S/C16H17ClN6O/c17-11-4-3-9(6-12(11)24)14-13-15(18)20-8-21-16(13)23(22-14)7-10-2-1-5-19-10/h3-4,6,8,10,19,24H,1-2,5,7H2,(H2,18,20,21)
InChIKeyIBSCAHNKEHRFKF-UHFFFAOYSA-N
XLogP2.19
TPSA101.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.81
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-1-(pyrrolidin-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol?
The IUPAC name of 5-[4-amino-1-(pyrrolidin-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol (CID 24905304) is 5-[4-amino-1-(pyrrolidin-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol.
What is the SMILES notation for 5-[4-amino-1-(pyrrolidin-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol?
The canonical SMILES for 5-[4-amino-1-(pyrrolidin-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol is Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2CC1CCCN1.
What is the InChIKey of 5-[4-amino-1-(pyrrolidin-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol?
The InChIKey is IBSCAHNKEHRFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6O/c17-11-4-3-9(6-12(11)24)14-13-15(18)20-8-21-16(13)23(22-14)7-10-2-1-5-19-10/h3-4,6,8,10,19,24H,1-2,5,7H2,(H2,18,20,21).
What are the key properties of 5-[4-amino-1-(pyrrolidin-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol?
5-[4-amino-1-(pyrrolidin-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol has a molecular weight of 344.81 g/mol, XLogP of 2.19, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-1-(pyrrolidin-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol is sourced from PubChem (CID 24905304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).