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

C16H25N7O — CID 71223262

IUPAC1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-ethylurea
SMILESCCNC(=O)Nc1ncnc2c1cnn2CCN1CCCCCC1
InChIInChI=1S/C16H25N7O/c1-2-17-16(24)21-14-13-11-20-23(15(13)19-12-18-14)10-9-22-7-5-3-4-6-8-22/h11-12H,2-10H2,1H3,(H2,17,18,19,21,24)
InChIKeyQPWULMLVCLWSJD-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.84
Rot. Bonds5

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

1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-ethylurea (PubChem CID 71223262) has the molecular formula C16H25N7O and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-ethylurea
PubChem CID71223262
Molecular FormulaC16H25N7O
Molecular Weight331.42 g/mol
Exact Mass331.21
IUPAC Name1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-ethylurea
SMILESCCNC(=O)Nc1ncnc2c1cnn2CCN1CCCCCC1
InChIInChI=1S/C16H25N7O/c1-2-17-16(24)21-14-13-11-20-23(15(13)19-12-18-14)10-9-22-7-5-3-4-6-8-22/h11-12H,2-10H2,1H3,(H2,17,18,19,21,24)
InChIKeyQPWULMLVCLWSJD-UHFFFAOYSA-N
XLogP1.84
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.84
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-ethylurea?
The IUPAC name of 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-ethylurea (CID 71223262) is 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-ethylurea.
What is the SMILES notation for 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-ethylurea?
The canonical SMILES for 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-ethylurea is CCNC(=O)Nc1ncnc2c1cnn2CCN1CCCCCC1.
What is the InChIKey of 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-ethylurea?
The InChIKey is QPWULMLVCLWSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7O/c1-2-17-16(24)21-14-13-11-20-23(15(13)19-12-18-14)10-9-22-7-5-3-4-6-8-22/h11-12H,2-10H2,1H3,(H2,17,18,19,21,24).
What are the key properties of 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-ethylurea?
1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-ethylurea has a molecular weight of 331.42 g/mol, XLogP of 1.84, 5 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-ethylurea is sourced from PubChem (CID 71223262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).