N,4-dimethyl-3-[[1-phenyl-6-(2-pyrrolidin-1-ylethoxy)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide

C26H29N7O2 — CID 23400215

IUPACN,4-dimethyl-3-[[1-phenyl-6-(2-pyrrolidin-1-ylethoxy)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide
SMILESCNC(=O)c1ccc(C)c(Nc2nc(OCCN3CCCC3)nc3c2cnn3-c2ccccc2)c1
InChIInChI=1S/C26H29N7O2/c1-18-10-11-19(25(34)27-2)16-22(18)29-23-21-17-28-33(20-8-4-3-5-9-20)24(21)31-26(30-23)35-15-14-32-12-6-7-13-32/h3-5,8-11,16-17H,6-7,12-15H2,1-2H3,(H,27,34)(H,29,30,31)
InChIKeyHFOOHLGXWPGQDG-UHFFFAOYSA-N
MW471.57 g/mol
LogP3.70
Rot. Bonds8

About N,4-dimethyl-3-[[1-phenyl-6-(2-pyrrolidin-1-ylethoxy)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide

N,4-dimethyl-3-[[1-phenyl-6-(2-pyrrolidin-1-ylethoxy)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide (PubChem CID 23400215) has the molecular formula C26H29N7O2 and a molecular weight of 471.57 g/mol. Its IUPAC name is N,4-dimethyl-3-[[1-phenyl-6-(2-pyrrolidin-1-ylethoxy)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound NameN,4-dimethyl-3-[[1-phenyl-6-(2-pyrrolidin-1-ylethoxy)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide
PubChem CID23400215
Molecular FormulaC26H29N7O2
Molecular Weight471.57 g/mol
Exact Mass471.24
IUPAC NameN,4-dimethyl-3-[[1-phenyl-6-(2-pyrrolidin-1-ylethoxy)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide
SMILESCNC(=O)c1ccc(C)c(Nc2nc(OCCN3CCCC3)nc3c2cnn3-c2ccccc2)c1
InChIInChI=1S/C26H29N7O2/c1-18-10-11-19(25(34)27-2)16-22(18)29-23-21-17-28-33(20-8-4-3-5-9-20)24(21)31-26(30-23)35-15-14-32-12-6-7-13-32/h3-5,8-11,16-17H,6-7,12-15H2,1-2H3,(H,27,34)(H,29,30,31)
InChIKeyHFOOHLGXWPGQDG-UHFFFAOYSA-N
XLogP3.70
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-3-[[1-phenyl-6-(2-pyrrolidin-1-ylethoxy)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide?
The IUPAC name of N,4-dimethyl-3-[[1-phenyl-6-(2-pyrrolidin-1-ylethoxy)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide (CID 23400215) is N,4-dimethyl-3-[[1-phenyl-6-(2-pyrrolidin-1-ylethoxy)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for N,4-dimethyl-3-[[1-phenyl-6-(2-pyrrolidin-1-ylethoxy)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for N,4-dimethyl-3-[[1-phenyl-6-(2-pyrrolidin-1-ylethoxy)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide is CNC(=O)c1ccc(C)c(Nc2nc(OCCN3CCCC3)nc3c2cnn3-c2ccccc2)c1.
What is the InChIKey of N,4-dimethyl-3-[[1-phenyl-6-(2-pyrrolidin-1-ylethoxy)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide?
The InChIKey is HFOOHLGXWPGQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O2/c1-18-10-11-19(25(34)27-2)16-22(18)29-23-21-17-28-33(20-8-4-3-5-9-20)24(21)31-26(30-23)35-15-14-32-12-6-7-13-32/h3-5,8-11,16-17H,6-7,12-15H2,1-2H3,(H,27,34)(H,29,30,31).
What are the key properties of N,4-dimethyl-3-[[1-phenyl-6-(2-pyrrolidin-1-ylethoxy)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide?
N,4-dimethyl-3-[[1-phenyl-6-(2-pyrrolidin-1-ylethoxy)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide has a molecular weight of 471.57 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-3-[[1-phenyl-6-(2-pyrrolidin-1-ylethoxy)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 23400215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).