8-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

C14H18ClN5O — CID 63763435

IUPAC8-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCn1ncc2c(Cl)nc(CN3C4CCC3CC(O)C4)nc21
InChIInChI=1S/C14H18ClN5O/c1-19-14-11(6-16-19)13(15)17-12(18-14)7-20-8-2-3-9(20)5-10(21)4-8/h6,8-10,21H,2-5,7H2,1H3
InChIKeyYVQJBBKRYNCLOS-UHFFFAOYSA-N
MW307.79 g/mol
LogP1.50
Rot. Bonds2

About 8-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

8-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 63763435) has the molecular formula C14H18ClN5O and a molecular weight of 307.79 g/mol. Its IUPAC name is 8-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID63763435
Molecular FormulaC14H18ClN5O
Molecular Weight307.79 g/mol
Exact Mass307.12
IUPAC Name8-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCn1ncc2c(Cl)nc(CN3C4CCC3CC(O)C4)nc21
InChIInChI=1S/C14H18ClN5O/c1-19-14-11(6-16-19)13(15)17-12(18-14)7-20-8-2-3-9(20)5-10(21)4-8/h6,8-10,21H,2-5,7H2,1H3
InChIKeyYVQJBBKRYNCLOS-UHFFFAOYSA-N
XLogP1.50
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.79
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (CID 63763435) is 8-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is Cn1ncc2c(Cl)nc(CN3C4CCC3CC(O)C4)nc21.
What is the InChIKey of 8-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is YVQJBBKRYNCLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5O/c1-19-14-11(6-16-19)13(15)17-12(18-14)7-20-8-2-3-9(20)5-10(21)4-8/h6,8-10,21H,2-5,7H2,1H3.
What are the key properties of 8-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
8-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 307.79 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 63763435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).