2-[6-[4-(1-aminocyclobutyl)phenyl]-2-methylsulfanyl-4-oxo-5-phenylfuro[2,3-d]pyrimidin-3-yl]acetonitrile

C25H22N4O2S — CID 52935353

IUPAC2-[6-[4-(1-aminocyclobutyl)phenyl]-2-methylsulfanyl-4-oxo-5-phenylfuro[2,3-d]pyrimidin-3-yl]acetonitrile
SMILESCSc1nc2oc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)c2c(=O)n1CC#N
InChIInChI=1S/C25H22N4O2S/c1-32-24-28-22-20(23(30)29(24)15-14-26)19(16-6-3-2-4-7-16)21(31-22)17-8-10-18(11-9-17)25(27)12-5-13-25/h2-4,6-11H,5,12-13,15,27H2,1H3
InChIKeyVDEYCKPWFHIGJJ-UHFFFAOYSA-N
MW442.54 g/mol
LogP4.91
Rot. Bonds5

About 2-[6-[4-(1-aminocyclobutyl)phenyl]-2-methylsulfanyl-4-oxo-5-phenylfuro[2,3-d]pyrimidin-3-yl]acetonitrile

2-[6-[4-(1-aminocyclobutyl)phenyl]-2-methylsulfanyl-4-oxo-5-phenylfuro[2,3-d]pyrimidin-3-yl]acetonitrile (PubChem CID 52935353) has the molecular formula C25H22N4O2S and a molecular weight of 442.54 g/mol. Its IUPAC name is 2-[6-[4-(1-aminocyclobutyl)phenyl]-2-methylsulfanyl-4-oxo-5-phenylfuro[2,3-d]pyrimidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[6-[4-(1-aminocyclobutyl)phenyl]-2-methylsulfanyl-4-oxo-5-phenylfuro[2,3-d]pyrimidin-3-yl]acetonitrile
PubChem CID52935353
Molecular FormulaC25H22N4O2S
Molecular Weight442.54 g/mol
Exact Mass442.15
IUPAC Name2-[6-[4-(1-aminocyclobutyl)phenyl]-2-methylsulfanyl-4-oxo-5-phenylfuro[2,3-d]pyrimidin-3-yl]acetonitrile
SMILESCSc1nc2oc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)c2c(=O)n1CC#N
InChIInChI=1S/C25H22N4O2S/c1-32-24-28-22-20(23(30)29(24)15-14-26)19(16-6-3-2-4-7-16)21(31-22)17-8-10-18(11-9-17)25(27)12-5-13-25/h2-4,6-11H,5,12-13,15,27H2,1H3
InChIKeyVDEYCKPWFHIGJJ-UHFFFAOYSA-N
XLogP4.91
TPSA97.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[4-(1-aminocyclobutyl)phenyl]-3-(2-methoxyethyl)-2-methylsulfanyl-5-phenylfuro[2,3-d]pyrimidin-4-one;hydrochloride
CID 71073744
6-[4-(1-aminocyclobutyl)phenyl]-2-(ethylamino)-3-methyl-5-phenylfuro[2,3-d]pyrimidin-4-one
CID 67206556
6-[4-(1-aminocyclobutyl)phenyl]-2-(1-hydroxypropan-2-ylamino)-3-methyl-5-phenylfuro[2,3-d]pyrimidin-4-one
CID 67207608
1-[4-(2,4-dimethoxy-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutan-1-amine
CID 67205742
6-[4-(1-aminocyclobutyl)phenyl]-3-methyl-5-phenyl-1H-furo[2,3-d]pyrimidine-2,4-dione;hydrochloride
CID 71073494
1-[4-(3-phenylfuro[2,3-b]pyridin-2-yl)phenyl]cyclobutan-1-amine
CID 52933258
[1-[4-(3-ethyl-2-methylsulfinyl-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamic acid
CID 70661978
2-[4-(1-aminocyclobutyl)phenyl]-3-phenylfuro[2,3-b]pyridin-5-amine;trihydrochloride
CID 131740571
1-[4-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-4-methoxy-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]cyclobutan-1-amine
CID 52933505
tert-butyl N-[1-[4-[3-ethyl-2-(methylamino)-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]cyclobutyl]carbamate
CID 67207519
tert-butyl N-[1-[4-[3-ethyl-2-(2-hydroxyethylamino)-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]cyclobutyl]carbamate
CID 71073577
7-[4-(1-aminocyclobutyl)phenyl]-1-methyl-8-phenylpyrano[2,3-e]benzimidazol-6-one
CID 51030517

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(1-aminocyclobutyl)phenyl]-2-methylsulfanyl-4-oxo-5-phenylfuro[2,3-d]pyrimidin-3-yl]acetonitrile?
The IUPAC name of 2-[6-[4-(1-aminocyclobutyl)phenyl]-2-methylsulfanyl-4-oxo-5-phenylfuro[2,3-d]pyrimidin-3-yl]acetonitrile (CID 52935353) is 2-[6-[4-(1-aminocyclobutyl)phenyl]-2-methylsulfanyl-4-oxo-5-phenylfuro[2,3-d]pyrimidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[6-[4-(1-aminocyclobutyl)phenyl]-2-methylsulfanyl-4-oxo-5-phenylfuro[2,3-d]pyrimidin-3-yl]acetonitrile?
The canonical SMILES for 2-[6-[4-(1-aminocyclobutyl)phenyl]-2-methylsulfanyl-4-oxo-5-phenylfuro[2,3-d]pyrimidin-3-yl]acetonitrile is CSc1nc2oc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)c2c(=O)n1CC#N.
What is the InChIKey of 2-[6-[4-(1-aminocyclobutyl)phenyl]-2-methylsulfanyl-4-oxo-5-phenylfuro[2,3-d]pyrimidin-3-yl]acetonitrile?
The InChIKey is VDEYCKPWFHIGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2S/c1-32-24-28-22-20(23(30)29(24)15-14-26)19(16-6-3-2-4-7-16)21(31-22)17-8-10-18(11-9-17)25(27)12-5-13-25/h2-4,6-11H,5,12-13,15,27H2,1H3.
What are the key properties of 2-[6-[4-(1-aminocyclobutyl)phenyl]-2-methylsulfanyl-4-oxo-5-phenylfuro[2,3-d]pyrimidin-3-yl]acetonitrile?
2-[6-[4-(1-aminocyclobutyl)phenyl]-2-methylsulfanyl-4-oxo-5-phenylfuro[2,3-d]pyrimidin-3-yl]acetonitrile has a molecular weight of 442.54 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(1-aminocyclobutyl)phenyl]-2-methylsulfanyl-4-oxo-5-phenylfuro[2,3-d]pyrimidin-3-yl]acetonitrile is sourced from PubChem (CID 52935353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).