4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(1-tert-butylazetidin-3-yl)-6-chloro-3-ethoxybenzonitrile

C24H30ClN7O — CID 89423166

IUPAC4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(1-tert-butylazetidin-3-yl)-6-chloro-3-ethoxybenzonitrile
SMILESCCOc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C#N)c1C1CN(C(C)(C)C)C1
InChIInChI=1S/C24H30ClN7O/c1-7-33-21-16(14(3)32-23-19(13(2)30-32)22(27)28-12-29-23)8-18(25)17(9-26)20(21)15-10-31(11-15)24(4,5)6/h8,12,14-15H,7,10-11H2,1-6H3,(H2,27,28,29)
InChIKeyOIZVATZGZHXEPO-UHFFFAOYSA-N
MW468.01 g/mol
LogP4.45
Rot. Bonds5

About 4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(1-tert-butylazetidin-3-yl)-6-chloro-3-ethoxybenzonitrile

4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(1-tert-butylazetidin-3-yl)-6-chloro-3-ethoxybenzonitrile (PubChem CID 89423166) has the molecular formula C24H30ClN7O and a molecular weight of 468.01 g/mol. Its IUPAC name is 4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(1-tert-butylazetidin-3-yl)-6-chloro-3-ethoxybenzonitrile.

Molecular Properties

Compound Name4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(1-tert-butylazetidin-3-yl)-6-chloro-3-ethoxybenzonitrile
PubChem CID89423166
Molecular FormulaC24H30ClN7O
Molecular Weight468.01 g/mol
Exact Mass467.22
IUPAC Name4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(1-tert-butylazetidin-3-yl)-6-chloro-3-ethoxybenzonitrile
SMILESCCOc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C#N)c1C1CN(C(C)(C)C)C1
InChIInChI=1S/C24H30ClN7O/c1-7-33-21-16(14(3)32-23-19(13(2)30-32)22(27)28-12-29-23)8-18(25)17(9-26)20(21)15-10-31(11-15)24(4,5)6/h8,12,14-15H,7,10-11H2,1-6H3,(H2,27,28,29)
InChIKeyOIZVATZGZHXEPO-UHFFFAOYSA-N
XLogP4.45
TPSA105.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.01
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(1-tert-butylazetidin-3-yl)-6-chloro-3-ethoxybenzonitrile?
The IUPAC name of 4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(1-tert-butylazetidin-3-yl)-6-chloro-3-ethoxybenzonitrile (CID 89423166) is 4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(1-tert-butylazetidin-3-yl)-6-chloro-3-ethoxybenzonitrile.
What is the SMILES notation for 4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(1-tert-butylazetidin-3-yl)-6-chloro-3-ethoxybenzonitrile?
The canonical SMILES for 4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(1-tert-butylazetidin-3-yl)-6-chloro-3-ethoxybenzonitrile is CCOc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C#N)c1C1CN(C(C)(C)C)C1.
What is the InChIKey of 4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(1-tert-butylazetidin-3-yl)-6-chloro-3-ethoxybenzonitrile?
The InChIKey is OIZVATZGZHXEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN7O/c1-7-33-21-16(14(3)32-23-19(13(2)30-32)22(27)28-12-29-23)8-18(25)17(9-26)20(21)15-10-31(11-15)24(4,5)6/h8,12,14-15H,7,10-11H2,1-6H3,(H2,27,28,29).
What are the key properties of 4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(1-tert-butylazetidin-3-yl)-6-chloro-3-ethoxybenzonitrile?
4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(1-tert-butylazetidin-3-yl)-6-chloro-3-ethoxybenzonitrile has a molecular weight of 468.01 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(1-tert-butylazetidin-3-yl)-6-chloro-3-ethoxybenzonitrile is sourced from PubChem (CID 89423166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).