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

C26H30N8O — CID 23400216

IUPACN,4-dimethyl-3-[[1-phenyl-6-(2-pyrrolidin-1-ylethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide
SMILESCNC(=O)c1ccc(C)c(Nc2nc(NCCN3CCCC3)nc3c2cnn3-c2ccccc2)c1
InChIInChI=1S/C26H30N8O/c1-18-10-11-19(25(35)27-2)16-22(18)30-23-21-17-29-34(20-8-4-3-5-9-20)24(21)32-26(31-23)28-12-15-33-13-6-7-14-33/h3-5,8-11,16-17H,6-7,12-15H2,1-2H3,(H,27,35)(H2,28,30,31,32)
InChIKeyLKYUBYFPTUNPFJ-UHFFFAOYSA-N
MW470.58 g/mol
LogP3.73
Rot. Bonds8

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

N,4-dimethyl-3-[[1-phenyl-6-(2-pyrrolidin-1-ylethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide (PubChem CID 23400216) has the molecular formula C26H30N8O and a molecular weight of 470.58 g/mol. Its IUPAC name is N,4-dimethyl-3-[[1-phenyl-6-(2-pyrrolidin-1-ylethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound NameN,4-dimethyl-3-[[1-phenyl-6-(2-pyrrolidin-1-ylethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide
PubChem CID23400216
Molecular FormulaC26H30N8O
Molecular Weight470.58 g/mol
Exact Mass470.25
IUPAC NameN,4-dimethyl-3-[[1-phenyl-6-(2-pyrrolidin-1-ylethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide
SMILESCNC(=O)c1ccc(C)c(Nc2nc(NCCN3CCCC3)nc3c2cnn3-c2ccccc2)c1
InChIInChI=1S/C26H30N8O/c1-18-10-11-19(25(35)27-2)16-22(18)30-23-21-17-29-34(20-8-4-3-5-9-20)24(21)32-26(31-23)28-12-15-33-13-6-7-14-33/h3-5,8-11,16-17H,6-7,12-15H2,1-2H3,(H,27,35)(H2,28,30,31,32)
InChIKeyLKYUBYFPTUNPFJ-UHFFFAOYSA-N
XLogP3.73
TPSA100.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 53.73
H-Bond Donors ≤ 53
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-ylethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide?
The IUPAC name of N,4-dimethyl-3-[[1-phenyl-6-(2-pyrrolidin-1-ylethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide (CID 23400216) is N,4-dimethyl-3-[[1-phenyl-6-(2-pyrrolidin-1-ylethylamino)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-ylethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for N,4-dimethyl-3-[[1-phenyl-6-(2-pyrrolidin-1-ylethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide is CNC(=O)c1ccc(C)c(Nc2nc(NCCN3CCCC3)nc3c2cnn3-c2ccccc2)c1.
What is the InChIKey of N,4-dimethyl-3-[[1-phenyl-6-(2-pyrrolidin-1-ylethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide?
The InChIKey is LKYUBYFPTUNPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O/c1-18-10-11-19(25(35)27-2)16-22(18)30-23-21-17-29-34(20-8-4-3-5-9-20)24(21)32-26(31-23)28-12-15-33-13-6-7-14-33/h3-5,8-11,16-17H,6-7,12-15H2,1-2H3,(H,27,35)(H2,28,30,31,32).
What are the key properties of N,4-dimethyl-3-[[1-phenyl-6-(2-pyrrolidin-1-ylethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide?
N,4-dimethyl-3-[[1-phenyl-6-(2-pyrrolidin-1-ylethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide has a molecular weight of 470.58 g/mol, XLogP of 3.73, 8 rotatable bonds, 3 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-ylethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 23400216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).