5-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one

C13H14ClN5OS — CID 62564856

IUPAC5-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCn1ncc2c(=O)n(CCNCc3ccc(Cl)s3)cnc21
InChIInChI=1S/C13H14ClN5OS/c1-18-12-10(7-17-18)13(20)19(8-16-12)5-4-15-6-9-2-3-11(14)21-9/h2-3,7-8,15H,4-6H2,1H3
InChIKeyFQUYZPVJADNYAP-UHFFFAOYSA-N
MW323.81 g/mol
LogP1.63
Rot. Bonds5

About 5-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one

5-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 62564856) has the molecular formula C13H14ClN5OS and a molecular weight of 323.81 g/mol. Its IUPAC name is 5-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
PubChem CID62564856
Molecular FormulaC13H14ClN5OS
Molecular Weight323.81 g/mol
Exact Mass323.06
IUPAC Name5-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCn1ncc2c(=O)n(CCNCc3ccc(Cl)s3)cnc21
InChIInChI=1S/C13H14ClN5OS/c1-18-12-10(7-17-18)13(20)19(8-16-12)5-4-15-6-9-2-3-11(14)21-9/h2-3,7-8,15H,4-6H2,1H3
InChIKeyFQUYZPVJADNYAP-UHFFFAOYSA-N
XLogP1.63
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.81
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one (CID 62564856) is 5-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one is Cn1ncc2c(=O)n(CCNCc3ccc(Cl)s3)cnc21.
What is the InChIKey of 5-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is FQUYZPVJADNYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5OS/c1-18-12-10(7-17-18)13(20)19(8-16-12)5-4-15-6-9-2-3-11(14)21-9/h2-3,7-8,15H,4-6H2,1H3.
What are the key properties of 5-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one?
5-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 323.81 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 62564856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).