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

C18H29N7O — CID 71223250

IUPAC1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-tert-butylurea
SMILESCC(C)(C)NC(=O)Nc1ncnc2c1cnn2CCN1CCCCCC1
InChIInChI=1S/C18H29N7O/c1-18(2,3)23-17(26)22-15-14-12-21-25(16(14)20-13-19-15)11-10-24-8-6-4-5-7-9-24/h12-13H,4-11H2,1-3H3,(H2,19,20,22,23,26)
InChIKeyFZYPSCWQRUZING-UHFFFAOYSA-N
MW359.48 g/mol
LogP2.62
Rot. Bonds4

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

1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-tert-butylurea (PubChem CID 71223250) has the molecular formula C18H29N7O and a molecular weight of 359.48 g/mol. Its IUPAC name is 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-tert-butylurea.

Molecular Properties

Compound Name1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-tert-butylurea
PubChem CID71223250
Molecular FormulaC18H29N7O
Molecular Weight359.48 g/mol
Exact Mass359.24
IUPAC Name1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-tert-butylurea
SMILESCC(C)(C)NC(=O)Nc1ncnc2c1cnn2CCN1CCCCCC1
InChIInChI=1S/C18H29N7O/c1-18(2,3)23-17(26)22-15-14-12-21-25(16(14)20-13-19-15)11-10-24-8-6-4-5-7-9-24/h12-13H,4-11H2,1-3H3,(H2,19,20,22,23,26)
InChIKeyFZYPSCWQRUZING-UHFFFAOYSA-N
XLogP2.62
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 52.62
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-tert-butylurea?
The IUPAC name of 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-tert-butylurea (CID 71223250) is 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-tert-butylurea.
What is the SMILES notation for 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-tert-butylurea?
The canonical SMILES for 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-tert-butylurea is 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-tert-butylurea?
The InChIKey is FZYPSCWQRUZING-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N7O/c1-18(2,3)23-17(26)22-15-14-12-21-25(16(14)20-13-19-15)11-10-24-8-6-4-5-7-9-24/h12-13H,4-11H2,1-3H3,(H2,19,20,22,23,26).
What are the key properties of 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-tert-butylurea?
1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-tert-butylurea has a molecular weight of 359.48 g/mol, XLogP of 2.62, 4 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-tert-butylurea is sourced from PubChem (CID 71223250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).