3-[[1-(cyclohexa-1,5-dien-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide

C21H22N6O — CID 142834006

IUPAC3-[[1-(cyclohexa-1,5-dien-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(Nc2ncnc3c2cnn3CC2=CCCC=C2)c1
InChIInChI=1S/C21H22N6O/c1-14-8-9-16(21(28)22-2)10-18(14)26-19-17-11-25-27(20(17)24-13-23-19)12-15-6-4-3-5-7-15/h4,6-11,13H,3,5,12H2,1-2H3,(H,22,28)(H,23,24,26)
InChIKeyNYEVSZDIJIUSJY-UHFFFAOYSA-N
MW374.45 g/mol
LogP3.51
Rot. Bonds5

About 3-[[1-(cyclohexa-1,5-dien-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide

3-[[1-(cyclohexa-1,5-dien-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide (PubChem CID 142834006) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 3-[[1-(cyclohexa-1,5-dien-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide.

Molecular Properties

Compound Name3-[[1-(cyclohexa-1,5-dien-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide
PubChem CID142834006
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name3-[[1-(cyclohexa-1,5-dien-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(Nc2ncnc3c2cnn3CC2=CCCC=C2)c1
InChIInChI=1S/C21H22N6O/c1-14-8-9-16(21(28)22-2)10-18(14)26-19-17-11-25-27(20(17)24-13-23-19)12-15-6-4-3-5-7-15/h4,6-11,13H,3,5,12H2,1-2H3,(H,22,28)(H,23,24,26)
InChIKeyNYEVSZDIJIUSJY-UHFFFAOYSA-N
XLogP3.51
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(cyclohexa-1,5-dien-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide?
The IUPAC name of 3-[[1-(cyclohexa-1,5-dien-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide (CID 142834006) is 3-[[1-(cyclohexa-1,5-dien-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide.
What is the SMILES notation for 3-[[1-(cyclohexa-1,5-dien-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide?
The canonical SMILES for 3-[[1-(cyclohexa-1,5-dien-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide is CNC(=O)c1ccc(C)c(Nc2ncnc3c2cnn3CC2=CCCC=C2)c1.
What is the InChIKey of 3-[[1-(cyclohexa-1,5-dien-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide?
The InChIKey is NYEVSZDIJIUSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O/c1-14-8-9-16(21(28)22-2)10-18(14)26-19-17-11-25-27(20(17)24-13-23-19)12-15-6-4-3-5-7-15/h4,6-11,13H,3,5,12H2,1-2H3,(H,22,28)(H,23,24,26).
What are the key properties of 3-[[1-(cyclohexa-1,5-dien-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide?
3-[[1-(cyclohexa-1,5-dien-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide has a molecular weight of 374.45 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(cyclohexa-1,5-dien-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide is sourced from PubChem (CID 142834006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).