1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-(2,4,4-trimethylpentan-2-yl)urea

C22H37N7O — CID 71223338

IUPAC1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-(2,4,4-trimethylpentan-2-yl)urea
SMILESCC(C)(C)CC(C)(C)NC(=O)Nc1ncnc2c1cnn2CCN1CCCCCC1
InChIInChI=1S/C22H37N7O/c1-21(2,3)15-22(4,5)27-20(30)26-18-17-14-25-29(19(17)24-16-23-18)13-12-28-10-8-6-7-9-11-28/h14,16H,6-13,15H2,1-5H3,(H2,23,24,26,27,30)
InChIKeyDTKPAAVYTQEFPH-UHFFFAOYSA-N
MW415.59 g/mol
LogP4.04
Rot. Bonds6

About 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-(2,4,4-trimethylpentan-2-yl)urea

1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-(2,4,4-trimethylpentan-2-yl)urea (PubChem CID 71223338) has the molecular formula C22H37N7O and a molecular weight of 415.59 g/mol. Its IUPAC name is 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-(2,4,4-trimethylpentan-2-yl)urea.

Molecular Properties

Compound Name1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-(2,4,4-trimethylpentan-2-yl)urea
PubChem CID71223338
Molecular FormulaC22H37N7O
Molecular Weight415.59 g/mol
Exact Mass415.31
IUPAC Name1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-(2,4,4-trimethylpentan-2-yl)urea
SMILESCC(C)(C)CC(C)(C)NC(=O)Nc1ncnc2c1cnn2CCN1CCCCCC1
InChIInChI=1S/C22H37N7O/c1-21(2,3)15-22(4,5)27-20(30)26-18-17-14-25-29(19(17)24-16-23-18)13-12-28-10-8-6-7-9-11-28/h14,16H,6-13,15H2,1-5H3,(H2,23,24,26,27,30)
InChIKeyDTKPAAVYTQEFPH-UHFFFAOYSA-N
XLogP4.04
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.59
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-(2,4,4-trimethylpentan-2-yl)urea?
The IUPAC name of 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-(2,4,4-trimethylpentan-2-yl)urea (CID 71223338) is 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-(2,4,4-trimethylpentan-2-yl)urea.
What is the SMILES notation for 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-(2,4,4-trimethylpentan-2-yl)urea?
The canonical SMILES for 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-(2,4,4-trimethylpentan-2-yl)urea is CC(C)(C)CC(C)(C)NC(=O)Nc1ncnc2c1cnn2CCN1CCCCCC1.
What is the InChIKey of 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-(2,4,4-trimethylpentan-2-yl)urea?
The InChIKey is DTKPAAVYTQEFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N7O/c1-21(2,3)15-22(4,5)27-20(30)26-18-17-14-25-29(19(17)24-16-23-18)13-12-28-10-8-6-7-9-11-28/h14,16H,6-13,15H2,1-5H3,(H2,23,24,26,27,30).
What are the key properties of 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-(2,4,4-trimethylpentan-2-yl)urea?
1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-(2,4,4-trimethylpentan-2-yl)urea has a molecular weight of 415.59 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-(2,4,4-trimethylpentan-2-yl)urea is sourced from PubChem (CID 71223338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).