tert-butyl N-[1-[4-(3-methyl-2-methylsulfonyl-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamate

C29H31N3O6S — CID 67206656

IUPACtert-butyl N-[1-[4-(3-methyl-2-methylsulfonyl-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamate
SMILESCn1c(S(C)(=O)=O)nc2oc(-c3ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc3)c(-c3ccccc3)c2c1=O
InChIInChI=1S/C29H31N3O6S/c1-28(2,3)38-27(34)31-29(16-9-17-29)20-14-12-19(13-15-20)23-21(18-10-7-6-8-11-18)22-24(37-23)30-26(39(5,35)36)32(4)25(22)33/h6-8,10-15H,9,16-17H2,1-5H3,(H,31,34)
InChIKeyTVOOLMJYVWBZCN-UHFFFAOYSA-N
MW549.65 g/mol
LogP5.17
Rot. Bonds5

About tert-butyl N-[1-[4-(3-methyl-2-methylsulfonyl-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamate

tert-butyl N-[1-[4-(3-methyl-2-methylsulfonyl-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamate (PubChem CID 67206656) has the molecular formula C29H31N3O6S and a molecular weight of 549.65 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(3-methyl-2-methylsulfonyl-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(3-methyl-2-methylsulfonyl-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamate
PubChem CID67206656
Molecular FormulaC29H31N3O6S
Molecular Weight549.65 g/mol
Exact Mass549.19
IUPAC Nametert-butyl N-[1-[4-(3-methyl-2-methylsulfonyl-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamate
SMILESCn1c(S(C)(=O)=O)nc2oc(-c3ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc3)c(-c3ccccc3)c2c1=O
InChIInChI=1S/C29H31N3O6S/c1-28(2,3)38-27(34)31-29(16-9-17-29)20-14-12-19(13-15-20)23-21(18-10-7-6-8-11-18)22-24(37-23)30-26(39(5,35)36)32(4)25(22)33/h6-8,10-15H,9,16-17H2,1-5H3,(H,31,34)
InChIKeyTVOOLMJYVWBZCN-UHFFFAOYSA-N
XLogP5.17
TPSA120.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.65
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[1-[4-[2-(ethylamino)-3-methyl-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]cyclobutyl]carbamate
CID 67207219
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-methylsulfonyl-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamate
CID 67207846
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 N-[1-[4-methoxy-6-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-5-phenylfuro[2,3-d]pyrimidin-2-yl]piperidin-4-yl]carbamate
CID 123488061
tert-butyl N-[1-[4-(2-phenylfuro[3,2-b]pyridin-3-yl)phenyl]cyclobutyl]carbamate
CID 86674394
tert-butyl N-[1-[6-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-5-phenylfuro[2,3-d]pyrimidin-2-yl]piperidin-4-yl]carbamate
CID 71073695
tert-butyl N-[1-[4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-4-oxo-2-phenylpyrano[2,3-c]pyridin-8-yl]phenyl]cyclobutyl]carbamate
CID 86671058
tert-butyl N-[1-[4-(8-methoxy-4-oxo-2-phenylpyrano[2,3-c]pyridin-3-yl)phenyl]cyclobutyl]carbamate
CID 67067750
[1-[4-(3-ethyl-2-methylsulfinyl-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamic acid
CID 70661978
tert-butyl N-[1-[4-[2-(3-acetamidophenyl)-7-phenylfuro[2,3-b]pyrazin-6-yl]phenyl]cyclobutyl]carbamate
CID 67205775

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(3-methyl-2-methylsulfonyl-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(3-methyl-2-methylsulfonyl-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamate (CID 67206656) is tert-butyl N-[1-[4-(3-methyl-2-methylsulfonyl-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(3-methyl-2-methylsulfonyl-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(3-methyl-2-methylsulfonyl-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamate is Cn1c(S(C)(=O)=O)nc2oc(-c3ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc3)c(-c3ccccc3)c2c1=O.
What is the InChIKey of tert-butyl N-[1-[4-(3-methyl-2-methylsulfonyl-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamate?
The InChIKey is TVOOLMJYVWBZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O6S/c1-28(2,3)38-27(34)31-29(16-9-17-29)20-14-12-19(13-15-20)23-21(18-10-7-6-8-11-18)22-24(37-23)30-26(39(5,35)36)32(4)25(22)33/h6-8,10-15H,9,16-17H2,1-5H3,(H,31,34).
What are the key properties of tert-butyl N-[1-[4-(3-methyl-2-methylsulfonyl-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamate?
tert-butyl N-[1-[4-(3-methyl-2-methylsulfonyl-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamate has a molecular weight of 549.65 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(3-methyl-2-methylsulfonyl-4-oxo-5-phenylfuro[2,3-d]pyrimidin-6-yl)phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 67206656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).