tert-butyl N-[2-[2-chloro-4-[(5-cyanopyrazin-2-yl)carbamoylamino]-5-methoxyphenyl]ethyl]-N-[(4-fluorophenyl)methyl]carbamate

C27H28ClFN6O4 — CID 67468999

IUPACtert-butyl N-[2-[2-chloro-4-[(5-cyanopyrazin-2-yl)carbamoylamino]-5-methoxyphenyl]ethyl]-N-[(4-fluorophenyl)methyl]carbamate
SMILESCOc1cc(CCN(Cc2ccc(F)cc2)C(=O)OC(C)(C)C)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIInChI=1S/C27H28ClFN6O4/c1-27(2,3)39-26(37)35(16-17-5-7-19(29)8-6-17)10-9-18-11-23(38-4)22(12-21(18)28)33-25(36)34-24-15-31-20(13-30)14-32-24/h5-8,11-12,14-15H,9-10,16H2,1-4H3,(H2,32,33,34,36)
InChIKeyLJFWSZPWDYGPFF-UHFFFAOYSA-N
MW555.01 g/mol
LogP5.77
Rot. Bonds8

About tert-butyl N-[2-[2-chloro-4-[(5-cyanopyrazin-2-yl)carbamoylamino]-5-methoxyphenyl]ethyl]-N-[(4-fluorophenyl)methyl]carbamate

tert-butyl N-[2-[2-chloro-4-[(5-cyanopyrazin-2-yl)carbamoylamino]-5-methoxyphenyl]ethyl]-N-[(4-fluorophenyl)methyl]carbamate (PubChem CID 67468999) has the molecular formula C27H28ClFN6O4 and a molecular weight of 555.01 g/mol. Its IUPAC name is tert-butyl N-[2-[2-chloro-4-[(5-cyanopyrazin-2-yl)carbamoylamino]-5-methoxyphenyl]ethyl]-N-[(4-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-chloro-4-[(5-cyanopyrazin-2-yl)carbamoylamino]-5-methoxyphenyl]ethyl]-N-[(4-fluorophenyl)methyl]carbamate
PubChem CID67468999
Molecular FormulaC27H28ClFN6O4
Molecular Weight555.01 g/mol
Exact Mass554.18
IUPAC Nametert-butyl N-[2-[2-chloro-4-[(5-cyanopyrazin-2-yl)carbamoylamino]-5-methoxyphenyl]ethyl]-N-[(4-fluorophenyl)methyl]carbamate
SMILESCOc1cc(CCN(Cc2ccc(F)cc2)C(=O)OC(C)(C)C)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIInChI=1S/C27H28ClFN6O4/c1-27(2,3)39-26(37)35(16-17-5-7-19(29)8-6-17)10-9-18-11-23(38-4)22(12-21(18)28)33-25(36)34-24-15-31-20(13-30)14-32-24/h5-8,11-12,14-15H,9-10,16H2,1-4H3,(H2,32,33,34,36)
InChIKeyLJFWSZPWDYGPFF-UHFFFAOYSA-N
XLogP5.77
TPSA129.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.01
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[2-[benzyl(methyl)amino]ethyl]-5-chloro-2-methoxyphenyl]-3-(5-cyanopyrazin-2-yl)urea
CID 89431978
1-[5-chloro-2-methoxy-4-[2-[(4-methoxyphenyl)methylamino]ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea
CID 54596278
1-[5-chloro-2-methoxy-4-[2-(2-oxoethylamino)ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea
CID 129065806
1-[5-bromo-4-[2-[(4-fluorophenyl)methylamino]ethyl]-2-methoxyphenyl]-3-(5-cyanopyrazin-2-yl)urea
CID 54596349
N-[3-chloro-4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]phenyl]-2-(5-cyanopyrazin-2-yl)acetamide
CID 148953969
1-(5-chloro-2,4-dimethoxyphenyl)-3-(6-cyano-3-pyridinyl)urea
CID 10336896
1-[3-chloro-4-[2-[(2,4-difluorophenyl)methylamino]ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea
CID 54596896
1-(5-cyanopyrazin-2-yl)-3-[2-methoxy-4-[2-[[(2R)-1-morpholin-4-ylpropan-2-yl]amino]ethyl]phenyl]urea;hydrochloride
CID 121281670
tert-butyl N-[(4-fluorophenyl)methyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate
CID 18933288
tert-butyl N-[(4-chlorophenyl)methyl]-N-[2-(methylamino)ethyl]carbamate
CID 25209344
tert-butyl N-[[3-chloro-4-[(5-cyano-2-pyridinyl)oxy]phenyl]methyl]-N-(3,3-dimethylbutyl)carbamate
CID 59730103
2-[4-[[2-(2,6-dichlorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]acetic acid
CID 67165981

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-chloro-4-[(5-cyanopyrazin-2-yl)carbamoylamino]-5-methoxyphenyl]ethyl]-N-[(4-fluorophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-chloro-4-[(5-cyanopyrazin-2-yl)carbamoylamino]-5-methoxyphenyl]ethyl]-N-[(4-fluorophenyl)methyl]carbamate (CID 67468999) is tert-butyl N-[2-[2-chloro-4-[(5-cyanopyrazin-2-yl)carbamoylamino]-5-methoxyphenyl]ethyl]-N-[(4-fluorophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-chloro-4-[(5-cyanopyrazin-2-yl)carbamoylamino]-5-methoxyphenyl]ethyl]-N-[(4-fluorophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-chloro-4-[(5-cyanopyrazin-2-yl)carbamoylamino]-5-methoxyphenyl]ethyl]-N-[(4-fluorophenyl)methyl]carbamate is COc1cc(CCN(Cc2ccc(F)cc2)C(=O)OC(C)(C)C)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1.
What is the InChIKey of tert-butyl N-[2-[2-chloro-4-[(5-cyanopyrazin-2-yl)carbamoylamino]-5-methoxyphenyl]ethyl]-N-[(4-fluorophenyl)methyl]carbamate?
The InChIKey is LJFWSZPWDYGPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN6O4/c1-27(2,3)39-26(37)35(16-17-5-7-19(29)8-6-17)10-9-18-11-23(38-4)22(12-21(18)28)33-25(36)34-24-15-31-20(13-30)14-32-24/h5-8,11-12,14-15H,9-10,16H2,1-4H3,(H2,32,33,34,36).
What are the key properties of tert-butyl N-[2-[2-chloro-4-[(5-cyanopyrazin-2-yl)carbamoylamino]-5-methoxyphenyl]ethyl]-N-[(4-fluorophenyl)methyl]carbamate?
tert-butyl N-[2-[2-chloro-4-[(5-cyanopyrazin-2-yl)carbamoylamino]-5-methoxyphenyl]ethyl]-N-[(4-fluorophenyl)methyl]carbamate has a molecular weight of 555.01 g/mol, XLogP of 5.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-chloro-4-[(5-cyanopyrazin-2-yl)carbamoylamino]-5-methoxyphenyl]ethyl]-N-[(4-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 67468999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).