N,4-dimethyl-3-[(1-phenyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide

C24H25N7O — CID 23400217

IUPACN,4-dimethyl-3-[(1-phenyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
SMILESCNC(=O)c1ccc(C)c(Nc2nc(N3CCCC3)nc3c2cnn3-c2ccccc2)c1
InChIInChI=1S/C24H25N7O/c1-16-10-11-17(23(32)25-2)14-20(16)27-21-19-15-26-31(18-8-4-3-5-9-18)22(19)29-24(28-21)30-12-6-7-13-30/h3-5,8-11,14-15H,6-7,12-13H2,1-2H3,(H,25,32)(H,27,28,29)
InChIKeyDMLMAKLBRHWXPO-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.83
Rot. Bonds5

About N,4-dimethyl-3-[(1-phenyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide

N,4-dimethyl-3-[(1-phenyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide (PubChem CID 23400217) has the molecular formula C24H25N7O and a molecular weight of 427.51 g/mol. Its IUPAC name is N,4-dimethyl-3-[(1-phenyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide.

Molecular Properties

Compound NameN,4-dimethyl-3-[(1-phenyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
PubChem CID23400217
Molecular FormulaC24H25N7O
Molecular Weight427.51 g/mol
Exact Mass427.21
IUPAC NameN,4-dimethyl-3-[(1-phenyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
SMILESCNC(=O)c1ccc(C)c(Nc2nc(N3CCCC3)nc3c2cnn3-c2ccccc2)c1
InChIInChI=1S/C24H25N7O/c1-16-10-11-17(23(32)25-2)14-20(16)27-21-19-15-26-31(18-8-4-3-5-9-18)22(19)29-24(28-21)30-12-6-7-13-30/h3-5,8-11,14-15H,6-7,12-13H2,1-2H3,(H,25,32)(H,27,28,29)
InChIKeyDMLMAKLBRHWXPO-UHFFFAOYSA-N
XLogP3.83
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-3-[(1-phenyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide?
The IUPAC name of N,4-dimethyl-3-[(1-phenyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide (CID 23400217) is N,4-dimethyl-3-[(1-phenyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide.
What is the SMILES notation for N,4-dimethyl-3-[(1-phenyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide?
The canonical SMILES for N,4-dimethyl-3-[(1-phenyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide is CNC(=O)c1ccc(C)c(Nc2nc(N3CCCC3)nc3c2cnn3-c2ccccc2)c1.
What is the InChIKey of N,4-dimethyl-3-[(1-phenyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide?
The InChIKey is DMLMAKLBRHWXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O/c1-16-10-11-17(23(32)25-2)14-20(16)27-21-19-15-26-31(18-8-4-3-5-9-18)22(19)29-24(28-21)30-12-6-7-13-30/h3-5,8-11,14-15H,6-7,12-13H2,1-2H3,(H,25,32)(H,27,28,29).
What are the key properties of N,4-dimethyl-3-[(1-phenyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide?
N,4-dimethyl-3-[(1-phenyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide has a molecular weight of 427.51 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-3-[(1-phenyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide is sourced from PubChem (CID 23400217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).