4-chloro-7-(3,3-difluorocyclobutyl)-2-methylsulfanyl-5,6-dihydropyrrolo[2,3-d]pyrimidine

C11H12ClF2N3S — CID 118436174

IUPAC4-chloro-7-(3,3-difluorocyclobutyl)-2-methylsulfanyl-5,6-dihydropyrrolo[2,3-d]pyrimidine
SMILESCSc1nc(Cl)c2c(n1)N(C1CC(F)(F)C1)CC2
InChIInChI=1S/C11H12ClF2N3S/c1-18-10-15-8(12)7-2-3-17(9(7)16-10)6-4-11(13,14)5-6/h6H,2-5H2,1H3
InChIKeyFEUSAGCXMXFQGX-UHFFFAOYSA-N
MW291.75 g/mol
LogP3.01
Rot. Bonds2

About 4-chloro-7-(3,3-difluorocyclobutyl)-2-methylsulfanyl-5,6-dihydropyrrolo[2,3-d]pyrimidine

4-chloro-7-(3,3-difluorocyclobutyl)-2-methylsulfanyl-5,6-dihydropyrrolo[2,3-d]pyrimidine (PubChem CID 118436174) has the molecular formula C11H12ClF2N3S and a molecular weight of 291.75 g/mol. Its IUPAC name is 4-chloro-7-(3,3-difluorocyclobutyl)-2-methylsulfanyl-5,6-dihydropyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-7-(3,3-difluorocyclobutyl)-2-methylsulfanyl-5,6-dihydropyrrolo[2,3-d]pyrimidine
PubChem CID118436174
Molecular FormulaC11H12ClF2N3S
Molecular Weight291.75 g/mol
Exact Mass291.04
IUPAC Name4-chloro-7-(3,3-difluorocyclobutyl)-2-methylsulfanyl-5,6-dihydropyrrolo[2,3-d]pyrimidine
SMILESCSc1nc(Cl)c2c(n1)N(C1CC(F)(F)C1)CC2
InChIInChI=1S/C11H12ClF2N3S/c1-18-10-15-8(12)7-2-3-17(9(7)16-10)6-4-11(13,14)5-6/h6H,2-5H2,1H3
InChIKeyFEUSAGCXMXFQGX-UHFFFAOYSA-N
XLogP3.01
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.75
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-chloro-7-(3,3-difluorocyclobutyl)-2-methylsulfanyl-5,6-dihydropyrrolo[2,3-d]pyrimidine 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 4-chloro-7-(3,3-difluorocyclobutyl)-2-methylsulfanyl-5,6-dihydropyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-7-(3,3-difluorocyclobutyl)-2-methylsulfanyl-5,6-dihydropyrrolo[2,3-d]pyrimidine (CID 118436174) is 4-chloro-7-(3,3-difluorocyclobutyl)-2-methylsulfanyl-5,6-dihydropyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-7-(3,3-difluorocyclobutyl)-2-methylsulfanyl-5,6-dihydropyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-7-(3,3-difluorocyclobutyl)-2-methylsulfanyl-5,6-dihydropyrrolo[2,3-d]pyrimidine is CSc1nc(Cl)c2c(n1)N(C1CC(F)(F)C1)CC2.
What is the InChIKey of 4-chloro-7-(3,3-difluorocyclobutyl)-2-methylsulfanyl-5,6-dihydropyrrolo[2,3-d]pyrimidine?
The InChIKey is FEUSAGCXMXFQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF2N3S/c1-18-10-15-8(12)7-2-3-17(9(7)16-10)6-4-11(13,14)5-6/h6H,2-5H2,1H3.
What are the key properties of 4-chloro-7-(3,3-difluorocyclobutyl)-2-methylsulfanyl-5,6-dihydropyrrolo[2,3-d]pyrimidine?
4-chloro-7-(3,3-difluorocyclobutyl)-2-methylsulfanyl-5,6-dihydropyrrolo[2,3-d]pyrimidine has a molecular weight of 291.75 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-(3,3-difluorocyclobutyl)-2-methylsulfanyl-5,6-dihydropyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 118436174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).