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

C17H25N7OS — CID 175283694

IUPAC[1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]cyclopropyl]sulfanylurea
SMILESNC(=O)NSC1(c2ncnc3c2cnn3CCN2CCCCCC2)CC1
InChIInChI=1S/C17H25N7OS/c18-16(25)22-26-17(5-6-17)14-13-11-21-24(15(13)20-12-19-14)10-9-23-7-3-1-2-4-8-23/h11-12H,1-10H2,(H3,18,22,25)
InChIKeyWJRSLFSUFUCDIG-UHFFFAOYSA-N
MW375.50 g/mol
LogP2.01
Rot. Bonds6

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

[1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]cyclopropyl]sulfanylurea (PubChem CID 175283694) has the molecular formula C17H25N7OS and a molecular weight of 375.50 g/mol. Its IUPAC name is [1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]cyclopropyl]sulfanylurea.

Molecular Properties

Compound Name[1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]cyclopropyl]sulfanylurea
PubChem CID175283694
Molecular FormulaC17H25N7OS
Molecular Weight375.50 g/mol
Exact Mass375.18
IUPAC Name[1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]cyclopropyl]sulfanylurea
SMILESNC(=O)NSC1(c2ncnc3c2cnn3CCN2CCCCCC2)CC1
InChIInChI=1S/C17H25N7OS/c18-16(25)22-26-17(5-6-17)14-13-11-21-24(15(13)20-12-19-14)10-9-23-7-3-1-2-4-8-23/h11-12H,1-10H2,(H3,18,22,25)
InChIKeyWJRSLFSUFUCDIG-UHFFFAOYSA-N
XLogP2.01
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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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]cyclopropyl]sulfanylurea?
The IUPAC name of [1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]cyclopropyl]sulfanylurea (CID 175283694) is [1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]cyclopropyl]sulfanylurea.
What is the SMILES notation for [1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]cyclopropyl]sulfanylurea?
The canonical SMILES for [1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]cyclopropyl]sulfanylurea is NC(=O)NSC1(c2ncnc3c2cnn3CCN2CCCCCC2)CC1.
What is the InChIKey of [1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]cyclopropyl]sulfanylurea?
The InChIKey is WJRSLFSUFUCDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7OS/c18-16(25)22-26-17(5-6-17)14-13-11-21-24(15(13)20-12-19-14)10-9-23-7-3-1-2-4-8-23/h11-12H,1-10H2,(H3,18,22,25).
What are the key properties of [1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]cyclopropyl]sulfanylurea?
[1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]cyclopropyl]sulfanylurea has a molecular weight of 375.50 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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]cyclopropyl]sulfanylurea is sourced from PubChem (CID 175283694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).