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

C18H29N7S — CID 71488612

IUPAC1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-butylthiourea
SMILESCCCCNC(=S)Nc1ncnc2c1cnn2CCN1CCCCCC1
InChIInChI=1S/C18H29N7S/c1-2-3-8-19-18(26)23-16-15-13-22-25(17(15)21-14-20-16)12-11-24-9-6-4-5-7-10-24/h13-14H,2-12H2,1H3,(H2,19,20,21,23,26)
InChIKeyMTAPMIGEOLWNRR-UHFFFAOYSA-N
MW375.55 g/mol
LogP2.79
Rot. Bonds7

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

1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-butylthiourea (PubChem CID 71488612) has the molecular formula C18H29N7S and a molecular weight of 375.55 g/mol. Its IUPAC name is 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-butylthiourea.

Molecular Properties

Compound Name1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-butylthiourea
PubChem CID71488612
Molecular FormulaC18H29N7S
Molecular Weight375.55 g/mol
Exact Mass375.22
IUPAC Name1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-butylthiourea
SMILESCCCCNC(=S)Nc1ncnc2c1cnn2CCN1CCCCCC1
InChIInChI=1S/C18H29N7S/c1-2-3-8-19-18(26)23-16-15-13-22-25(17(15)21-14-20-16)12-11-24-9-6-4-5-7-10-24/h13-14H,2-12H2,1H3,(H2,19,20,21,23,26)
InChIKeyMTAPMIGEOLWNRR-UHFFFAOYSA-N
XLogP2.79
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.55
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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]-3-butylthiourea?
The IUPAC name of 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-butylthiourea (CID 71488612) is 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-butylthiourea.
What is the SMILES notation for 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-butylthiourea?
The canonical SMILES for 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-butylthiourea is CCCCNC(=S)Nc1ncnc2c1cnn2CCN1CCCCCC1.
What is the InChIKey of 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-butylthiourea?
The InChIKey is MTAPMIGEOLWNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N7S/c1-2-3-8-19-18(26)23-16-15-13-22-25(17(15)21-14-20-16)12-11-24-9-6-4-5-7-10-24/h13-14H,2-12H2,1H3,(H2,19,20,21,23,26).
What are the key properties of 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-butylthiourea?
1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-butylthiourea has a molecular weight of 375.55 g/mol, XLogP of 2.79, 7 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-butylthiourea is sourced from PubChem (CID 71488612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).