[1-[4-(3-ethyl-2-methylsulfinyl-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamic acid

C26H25N3O5S — CID 70661978

IUPAC[1-[4-(3-ethyl-2-methylsulfinyl-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamic acid
SMILESCCn1c(S(C)=O)nc2oc(-c3ccc(C4(NC(=O)O)CCC4)cc3)c(-c3ccccc3)c2c1=O
InChIInChI=1S/C26H25N3O5S/c1-3-29-23(30)20-19(16-8-5-4-6-9-16)21(34-22(20)27-24(29)35(2)33)17-10-12-18(13-11-17)26(14-7-15-26)28-25(31)32/h4-6,8-13,28H,3,7,14-15H2,1-2H3,(H,31,32)
InChIKeySRHLLWPEJXPGGM-UHFFFAOYSA-N
MW491.57 g/mol
LogP4.73
Rot. Bonds6

About [1-[4-(3-ethyl-2-methylsulfinyl-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamic acid

[1-[4-(3-ethyl-2-methylsulfinyl-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamic acid (PubChem CID 70661978) has the molecular formula C26H25N3O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is [1-[4-(3-ethyl-2-methylsulfinyl-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamic acid.

Molecular Properties

Compound Name[1-[4-(3-ethyl-2-methylsulfinyl-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamic acid
PubChem CID70661978
Molecular FormulaC26H25N3O5S
Molecular Weight491.57 g/mol
Exact Mass491.15
IUPAC Name[1-[4-(3-ethyl-2-methylsulfinyl-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamic acid
SMILESCCn1c(S(C)=O)nc2oc(-c3ccc(C4(NC(=O)O)CCC4)cc3)c(-c3ccccc3)c2c1=O
InChIInChI=1S/C26H25N3O5S/c1-3-29-23(30)20-19(16-8-5-4-6-9-16)21(34-22(20)27-24(29)35(2)33)17-10-12-18(13-11-17)26(14-7-15-26)28-25(31)32/h4-6,8-13,28H,3,7,14-15H2,1-2H3,(H,31,32)
InChIKeySRHLLWPEJXPGGM-UHFFFAOYSA-N
XLogP4.73
TPSA114.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
tert-butyl N-[1-[4-[2-(ethylamino)-3-methyl-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]cyclobutyl]carbamate
CID 67207219
[1-[4-[2-(2-hydroxyethoxy)-4-methoxy-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]cyclobutyl]carbamic acid
CID 67207326
[1-[4-(2-amino-4-methoxy-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamic acid
CID 67206495
[1-[4-[5-methyl-7-(methylcarbamoyl)-4-oxo-3-phenylfuro[3,2-c]pyridin-2-yl]phenyl]cyclobutyl]carbamic acid
CID 67206822
tert-butyl N-[1-[4-(3-methyl-2-methylsulfonyl-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamate
CID 67206656
6-[4-(1-aminocyclobutyl)phenyl]-2-(ethylamino)-3-methyl-5-phenylfuro[2,3-d]pyrimidin-4-one
CID 67206556
6-[4-(1-aminocyclobutyl)phenyl]-3-(2-methoxyethyl)-2-methylsulfanyl-5-phenylfuro[2,3-d]pyrimidin-4-one;hydrochloride
CID 71073744
2-[6-[4-(1-aminocyclobutyl)phenyl]-2-methylsulfanyl-4-oxo-5-phenylfuro[2,3-d]pyrimidin-3-yl]acetonitrile
CID 52935353
5-methyl-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-4-oxo-3-phenylfuro[3,2-c]pyridine-7-carboxylic acid
CID 67206597
tert-butyl-[1-[4-[3-(2-fluoroethyl)-2-(2-hydroxyethylamino)-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]cyclobutyl]carbamic acid
CID 87310094

Frequently Asked Questions

What is the IUPAC name of [1-[4-(3-ethyl-2-methylsulfinyl-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamic acid?
The IUPAC name of [1-[4-(3-ethyl-2-methylsulfinyl-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamic acid (CID 70661978) is [1-[4-(3-ethyl-2-methylsulfinyl-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamic acid.
What is the SMILES notation for [1-[4-(3-ethyl-2-methylsulfinyl-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamic acid?
The canonical SMILES for [1-[4-(3-ethyl-2-methylsulfinyl-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamic acid is CCn1c(S(C)=O)nc2oc(-c3ccc(C4(NC(=O)O)CCC4)cc3)c(-c3ccccc3)c2c1=O.
What is the InChIKey of [1-[4-(3-ethyl-2-methylsulfinyl-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamic acid?
The InChIKey is SRHLLWPEJXPGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5S/c1-3-29-23(30)20-19(16-8-5-4-6-9-16)21(34-22(20)27-24(29)35(2)33)17-10-12-18(13-11-17)26(14-7-15-26)28-25(31)32/h4-6,8-13,28H,3,7,14-15H2,1-2H3,(H,31,32).
What are the key properties of [1-[4-(3-ethyl-2-methylsulfinyl-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamic acid?
[1-[4-(3-ethyl-2-methylsulfinyl-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamic acid has a molecular weight of 491.57 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(3-ethyl-2-methylsulfinyl-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamic acid is sourced from PubChem (CID 70661978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).