2-[1-ethyl-6-[(4-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide

C23H25N5O4S — CID 53050412

IUPAC2-[1-ethyl-6-[(4-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
SMILESCCn1nc(C)c2nc(SCC(=O)NCc3ccco3)n(Cc3ccc(OC)cc3)c(=O)c21
InChIInChI=1S/C23H25N5O4S/c1-4-28-21-20(15(2)26-28)25-23(33-14-19(29)24-12-18-6-5-11-32-18)27(22(21)30)13-16-7-9-17(31-3)10-8-16/h5-11H,4,12-14H2,1-3H3,(H,24,29)
InChIKeyJGUVYECRVKVXQR-UHFFFAOYSA-N
MW467.55 g/mol
LogP2.98
Rot. Bonds9

About 2-[1-ethyl-6-[(4-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide

2-[1-ethyl-6-[(4-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide (PubChem CID 53050412) has the molecular formula C23H25N5O4S and a molecular weight of 467.55 g/mol. Its IUPAC name is 2-[1-ethyl-6-[(4-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[1-ethyl-6-[(4-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
PubChem CID53050412
Molecular FormulaC23H25N5O4S
Molecular Weight467.55 g/mol
Exact Mass467.16
IUPAC Name2-[1-ethyl-6-[(4-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
SMILESCCn1nc(C)c2nc(SCC(=O)NCc3ccco3)n(Cc3ccc(OC)cc3)c(=O)c21
InChIInChI=1S/C23H25N5O4S/c1-4-28-21-20(15(2)26-28)25-23(33-14-19(29)24-12-18-6-5-11-32-18)27(22(21)30)13-16-7-9-17(31-3)10-8-16/h5-11H,4,12-14H2,1-3H3,(H,24,29)
InChIKeyJGUVYECRVKVXQR-UHFFFAOYSA-N
XLogP2.98
TPSA104.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[1-ethyl-6-[(4-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[1-ethyl-6-[(4-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide (CID 53050412) is 2-[1-ethyl-6-[(4-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[1-ethyl-6-[(4-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[1-ethyl-6-[(4-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide is CCn1nc(C)c2nc(SCC(=O)NCc3ccco3)n(Cc3ccc(OC)cc3)c(=O)c21.
What is the InChIKey of 2-[1-ethyl-6-[(4-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide?
The InChIKey is JGUVYECRVKVXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4S/c1-4-28-21-20(15(2)26-28)25-23(33-14-19(29)24-12-18-6-5-11-32-18)27(22(21)30)13-16-7-9-17(31-3)10-8-16/h5-11H,4,12-14H2,1-3H3,(H,24,29).
What are the key properties of 2-[1-ethyl-6-[(4-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide?
2-[1-ethyl-6-[(4-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide has a molecular weight of 467.55 g/mol, XLogP of 2.98, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethyl-6-[(4-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 53050412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).