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

C16H25N7O2 — CID 71223014

IUPAC1-[1-[2-(1,4-oxazepan-4-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea
SMILESCCCNC(=O)Nc1ncnc2c1cnn2CCN1CCCOCC1
InChIInChI=1S/C16H25N7O2/c1-2-4-17-16(24)21-14-13-11-20-23(15(13)19-12-18-14)7-6-22-5-3-9-25-10-8-22/h11-12H,2-10H2,1H3,(H2,17,18,19,21,24)
InChIKeyFCUNAWBBVGJPLJ-UHFFFAOYSA-N
MW347.42 g/mol
LogP1.08
Rot. Bonds6

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

1-[1-[2-(1,4-oxazepan-4-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea (PubChem CID 71223014) has the molecular formula C16H25N7O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-[1-[2-(1,4-oxazepan-4-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea.

Molecular Properties

Compound Name1-[1-[2-(1,4-oxazepan-4-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea
PubChem CID71223014
Molecular FormulaC16H25N7O2
Molecular Weight347.42 g/mol
Exact Mass347.21
IUPAC Name1-[1-[2-(1,4-oxazepan-4-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea
SMILESCCCNC(=O)Nc1ncnc2c1cnn2CCN1CCCOCC1
InChIInChI=1S/C16H25N7O2/c1-2-4-17-16(24)21-14-13-11-20-23(15(13)19-12-18-14)7-6-22-5-3-9-25-10-8-22/h11-12H,2-10H2,1H3,(H2,17,18,19,21,24)
InChIKeyFCUNAWBBVGJPLJ-UHFFFAOYSA-N
XLogP1.08
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(1,4-oxazepan-4-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea?
The IUPAC name of 1-[1-[2-(1,4-oxazepan-4-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea (CID 71223014) is 1-[1-[2-(1,4-oxazepan-4-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea.
What is the SMILES notation for 1-[1-[2-(1,4-oxazepan-4-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea?
The canonical SMILES for 1-[1-[2-(1,4-oxazepan-4-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea is CCCNC(=O)Nc1ncnc2c1cnn2CCN1CCCOCC1.
What is the InChIKey of 1-[1-[2-(1,4-oxazepan-4-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea?
The InChIKey is FCUNAWBBVGJPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7O2/c1-2-4-17-16(24)21-14-13-11-20-23(15(13)19-12-18-14)7-6-22-5-3-9-25-10-8-22/h11-12H,2-10H2,1H3,(H2,17,18,19,21,24).
What are the key properties of 1-[1-[2-(1,4-oxazepan-4-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea?
1-[1-[2-(1,4-oxazepan-4-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea has a molecular weight of 347.42 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(1,4-oxazepan-4-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea is sourced from PubChem (CID 71223014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).