1-[1-[2-(4-tert-butylpiperidin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea

C20H33N7O — CID 71223031

IUPAC1-[1-[2-(4-tert-butylpiperidin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea
SMILESCCCNC(=O)Nc1ncnc2c1cnn2CCN1CCC(C(C)(C)C)CC1
InChIInChI=1S/C20H33N7O/c1-5-8-21-19(28)25-17-16-13-24-27(18(16)23-14-22-17)12-11-26-9-6-15(7-10-26)20(2,3)4/h13-15H,5-12H2,1-4H3,(H2,21,22,23,25,28)
InChIKeyHCECSYBRXUJXGZ-UHFFFAOYSA-N
MW387.53 g/mol
LogP3.12
Rot. Bonds6

About 1-[1-[2-(4-tert-butylpiperidin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea

1-[1-[2-(4-tert-butylpiperidin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea (PubChem CID 71223031) has the molecular formula C20H33N7O and a molecular weight of 387.53 g/mol. Its IUPAC name is 1-[1-[2-(4-tert-butylpiperidin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea.

Molecular Properties

Compound Name1-[1-[2-(4-tert-butylpiperidin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea
PubChem CID71223031
Molecular FormulaC20H33N7O
Molecular Weight387.53 g/mol
Exact Mass387.27
IUPAC Name1-[1-[2-(4-tert-butylpiperidin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea
SMILESCCCNC(=O)Nc1ncnc2c1cnn2CCN1CCC(C(C)(C)C)CC1
InChIInChI=1S/C20H33N7O/c1-5-8-21-19(28)25-17-16-13-24-27(18(16)23-14-22-17)12-11-26-9-6-15(7-10-26)20(2,3)4/h13-15H,5-12H2,1-4H3,(H2,21,22,23,25,28)
InChIKeyHCECSYBRXUJXGZ-UHFFFAOYSA-N
XLogP3.12
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(4-tert-butylpiperidin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea?
The IUPAC name of 1-[1-[2-(4-tert-butylpiperidin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea (CID 71223031) is 1-[1-[2-(4-tert-butylpiperidin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea.
What is the SMILES notation for 1-[1-[2-(4-tert-butylpiperidin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea?
The canonical SMILES for 1-[1-[2-(4-tert-butylpiperidin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea is CCCNC(=O)Nc1ncnc2c1cnn2CCN1CCC(C(C)(C)C)CC1.
What is the InChIKey of 1-[1-[2-(4-tert-butylpiperidin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea?
The InChIKey is HCECSYBRXUJXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N7O/c1-5-8-21-19(28)25-17-16-13-24-27(18(16)23-14-22-17)12-11-26-9-6-15(7-10-26)20(2,3)4/h13-15H,5-12H2,1-4H3,(H2,21,22,23,25,28).
What are the key properties of 1-[1-[2-(4-tert-butylpiperidin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea?
1-[1-[2-(4-tert-butylpiperidin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea has a molecular weight of 387.53 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(4-tert-butylpiperidin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea is sourced from PubChem (CID 71223031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).