6-[4-(1-aminocyclobutyl)phenyl]-3-(2-methoxyethyl)-2-methylsulfanyl-5-phenylfuro[2,3-d]pyrimidin-4-one;hydrochloride

C26H28ClN3O3S — CID 71073744

IUPAC6-[4-(1-aminocyclobutyl)phenyl]-3-(2-methoxyethyl)-2-methylsulfanyl-5-phenylfuro[2,3-d]pyrimidin-4-one;hydrochloride
SMILESCOCCn1c(SC)nc2oc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)c2c1=O.Cl
InChIInChI=1S/C26H27N3O3S.ClH/c1-31-16-15-29-24(30)21-20(17-7-4-3-5-8-17)22(32-23(21)28-25(29)33-2)18-9-11-19(12-10-18)26(27)13-6-14-26;/h3-5,7-12H,6,13-16,27H2,1-2H3;1H
InChIKeyLVYLPHXHNBWOCW-UHFFFAOYSA-N
MW498.05 g/mol
LogP5.45
Rot. Bonds7

About 6-[4-(1-aminocyclobutyl)phenyl]-3-(2-methoxyethyl)-2-methylsulfanyl-5-phenylfuro[2,3-d]pyrimidin-4-one;hydrochloride

6-[4-(1-aminocyclobutyl)phenyl]-3-(2-methoxyethyl)-2-methylsulfanyl-5-phenylfuro[2,3-d]pyrimidin-4-one;hydrochloride (PubChem CID 71073744) has the molecular formula C26H28ClN3O3S and a molecular weight of 498.05 g/mol. Its IUPAC name is 6-[4-(1-aminocyclobutyl)phenyl]-3-(2-methoxyethyl)-2-methylsulfanyl-5-phenylfuro[2,3-d]pyrimidin-4-one;hydrochloride.

Molecular Properties

Compound Name6-[4-(1-aminocyclobutyl)phenyl]-3-(2-methoxyethyl)-2-methylsulfanyl-5-phenylfuro[2,3-d]pyrimidin-4-one;hydrochloride
PubChem CID71073744
Molecular FormulaC26H28ClN3O3S
Molecular Weight498.05 g/mol
Exact Mass497.15
IUPAC Name6-[4-(1-aminocyclobutyl)phenyl]-3-(2-methoxyethyl)-2-methylsulfanyl-5-phenylfuro[2,3-d]pyrimidin-4-one;hydrochloride
SMILESCOCCn1c(SC)nc2oc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)c2c1=O.Cl
InChIInChI=1S/C26H27N3O3S.ClH/c1-31-16-15-29-24(30)21-20(17-7-4-3-5-8-17)22(32-23(21)28-25(29)33-2)18-9-11-19(12-10-18)26(27)13-6-14-26;/h3-5,7-12H,6,13-16,27H2,1-2H3;1H
InChIKeyLVYLPHXHNBWOCW-UHFFFAOYSA-N
XLogP5.45
TPSA83.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.05
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[4-(1-aminocyclobutyl)phenyl]-3-(2-methoxyethyl)-2-methylsulfanyl-5-phenylfuro[2,3-d]pyrimidin-4-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1-aminocyclobutyl)phenyl]-3-(2-methoxyethyl)-2-methylsulfanyl-5-phenylfuro[2,3-d]pyrimidin-4-one;hydrochloride?
The IUPAC name of 6-[4-(1-aminocyclobutyl)phenyl]-3-(2-methoxyethyl)-2-methylsulfanyl-5-phenylfuro[2,3-d]pyrimidin-4-one;hydrochloride (CID 71073744) is 6-[4-(1-aminocyclobutyl)phenyl]-3-(2-methoxyethyl)-2-methylsulfanyl-5-phenylfuro[2,3-d]pyrimidin-4-one;hydrochloride.
What is the SMILES notation for 6-[4-(1-aminocyclobutyl)phenyl]-3-(2-methoxyethyl)-2-methylsulfanyl-5-phenylfuro[2,3-d]pyrimidin-4-one;hydrochloride?
The canonical SMILES for 6-[4-(1-aminocyclobutyl)phenyl]-3-(2-methoxyethyl)-2-methylsulfanyl-5-phenylfuro[2,3-d]pyrimidin-4-one;hydrochloride is COCCn1c(SC)nc2oc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)c2c1=O.Cl.
What is the InChIKey of 6-[4-(1-aminocyclobutyl)phenyl]-3-(2-methoxyethyl)-2-methylsulfanyl-5-phenylfuro[2,3-d]pyrimidin-4-one;hydrochloride?
The InChIKey is LVYLPHXHNBWOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S.ClH/c1-31-16-15-29-24(30)21-20(17-7-4-3-5-8-17)22(32-23(21)28-25(29)33-2)18-9-11-19(12-10-18)26(27)13-6-14-26;/h3-5,7-12H,6,13-16,27H2,1-2H3;1H.
What are the key properties of 6-[4-(1-aminocyclobutyl)phenyl]-3-(2-methoxyethyl)-2-methylsulfanyl-5-phenylfuro[2,3-d]pyrimidin-4-one;hydrochloride?
6-[4-(1-aminocyclobutyl)phenyl]-3-(2-methoxyethyl)-2-methylsulfanyl-5-phenylfuro[2,3-d]pyrimidin-4-one;hydrochloride has a molecular weight of 498.05 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1-aminocyclobutyl)phenyl]-3-(2-methoxyethyl)-2-methylsulfanyl-5-phenylfuro[2,3-d]pyrimidin-4-one;hydrochloride is sourced from PubChem (CID 71073744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).