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

C24H31N7O — CID 90376659

IUPAC4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(1-tert-butylazetidin-3-yl)-3-methoxy-6-methylbenzonitrile
SMILESCOc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(C)c(C#N)c1C1CN(C(C)(C)C)C1
InChIInChI=1S/C24H31N7O/c1-13-8-17(15(3)31-23-19(14(2)29-31)22(26)27-12-28-23)21(32-7)20(18(13)9-25)16-10-30(11-16)24(4,5)6/h8,12,15-16H,10-11H2,1-7H3,(H2,26,27,28)
InChIKeyZZUUPRROQGJPKR-UHFFFAOYSA-N
MW433.56 g/mol
LogP3.71
Rot. Bonds4

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

4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(1-tert-butylazetidin-3-yl)-3-methoxy-6-methylbenzonitrile (PubChem CID 90376659) has the molecular formula C24H31N7O and a molecular weight of 433.56 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)-3-methoxy-6-methylbenzonitrile.

Molecular Properties

Compound Name4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(1-tert-butylazetidin-3-yl)-3-methoxy-6-methylbenzonitrile
PubChem CID90376659
Molecular FormulaC24H31N7O
Molecular Weight433.56 g/mol
Exact Mass433.26
IUPAC Name4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(1-tert-butylazetidin-3-yl)-3-methoxy-6-methylbenzonitrile
SMILESCOc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(C)c(C#N)c1C1CN(C(C)(C)C)C1
InChIInChI=1S/C24H31N7O/c1-13-8-17(15(3)31-23-19(14(2)29-31)22(26)27-12-28-23)21(32-7)20(18(13)9-25)16-10-30(11-16)24(4,5)6/h8,12,15-16H,10-11H2,1-7H3,(H2,26,27,28)
InChIKeyZZUUPRROQGJPKR-UHFFFAOYSA-N
XLogP3.71
TPSA105.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(1-tert-butylazetidin-3-yl)-3-methoxy-6-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)-3-methoxy-6-methylbenzonitrile?
The IUPAC name of 4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(1-tert-butylazetidin-3-yl)-3-methoxy-6-methylbenzonitrile (CID 90376659) is 4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(1-tert-butylazetidin-3-yl)-3-methoxy-6-methylbenzonitrile.
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)-3-methoxy-6-methylbenzonitrile?
The canonical SMILES for 4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(1-tert-butylazetidin-3-yl)-3-methoxy-6-methylbenzonitrile is COc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(C)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)-3-methoxy-6-methylbenzonitrile?
The InChIKey is ZZUUPRROQGJPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O/c1-13-8-17(15(3)31-23-19(14(2)29-31)22(26)27-12-28-23)21(32-7)20(18(13)9-25)16-10-30(11-16)24(4,5)6/h8,12,15-16H,10-11H2,1-7H3,(H2,26,27,28).
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)-3-methoxy-6-methylbenzonitrile?
4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(1-tert-butylazetidin-3-yl)-3-methoxy-6-methylbenzonitrile has a molecular weight of 433.56 g/mol, XLogP of 3.71, 4 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)-3-methoxy-6-methylbenzonitrile is sourced from PubChem (CID 90376659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).