N-[2-[[5-bromo-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylanilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide

C28H31BrN8O4S — CID 175555869

IUPACN-[2-[[5-bromo-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylanilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide
SMILESCOc1cc(C2CNCCO2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccccc2NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C28H31BrN8O4S/c1-37-16-17(13-32-37)19-11-24(25(40-2)12-20(19)26-15-30-9-10-41-26)34-28-31-14-21(29)27(35-28)33-22-5-3-4-6-23(22)36-42(38,39)18-7-8-18/h3-6,11-14,16,18,26,30,36H,7-10,15H2,1-2H3,(H2,31,33,34,35)
InChIKeyPNYJIYXWUAJKSG-UHFFFAOYSA-N
MW655.58 g/mol
LogP4.70
Rot. Bonds10

About N-[2-[[5-bromo-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylanilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide

N-[2-[[5-bromo-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylanilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide (PubChem CID 175555869) has the molecular formula C28H31BrN8O4S and a molecular weight of 655.58 g/mol. Its IUPAC name is N-[2-[[5-bromo-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylanilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[2-[[5-bromo-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylanilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide
PubChem CID175555869
Molecular FormulaC28H31BrN8O4S
Molecular Weight655.58 g/mol
Exact Mass654.14
IUPAC NameN-[2-[[5-bromo-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylanilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide
SMILESCOc1cc(C2CNCCO2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccccc2NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C28H31BrN8O4S/c1-37-16-17(13-32-37)19-11-24(25(40-2)12-20(19)26-15-30-9-10-41-26)34-28-31-14-21(29)27(35-28)33-22-5-3-4-6-23(22)36-42(38,39)18-7-8-18/h3-6,11-14,16,18,26,30,36H,7-10,15H2,1-2H3,(H2,31,33,34,35)
InChIKeyPNYJIYXWUAJKSG-UHFFFAOYSA-N
XLogP4.70
TPSA144.32 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.58
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

2-[[5-bromo-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 175555821
4-[(5-dimethylphosphoryloxyquinoxalin-6-yl)amino]-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylanilino]pyrimidine-5-carbonitrile
CID 175555875
5-bromo-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylphenyl]-4-N-(2-nitrophenyl)pyrimidine-2,4-diamine
CID 168838602
5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[3-fluoro-2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylphenyl]pyrimidine-2,4-diamine
CID 175555825
N-[2-[[5-chloro-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 155755270
5-bromo-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-piperazin-1-ylphenyl]pyrimidine-2,4-diamine;hydrochloride
CID 175479702
4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[3-methoxy-6-(1-methylpyrazol-4-yl)-5-morpholin-2-yl-2-pyridinyl]-5-methylpyrimidine-2,4-diamine
CID 175555877
N-[6-[[5-bromo-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
CID 163518048
N-[2-[[5-bromo-2-[4-[3-fluoro-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylcyclopropanesulfonamide
CID 168838474
N-[6-[[5-bromo-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]-1,3-benzodioxol-5-yl]methanesulfonamide
CID 171491333
5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-4-[(2S)-2-(methoxymethyl)morpholin-2-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine
CID 175105946
[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 163847814

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-bromo-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylanilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide?
The IUPAC name of N-[2-[[5-bromo-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylanilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide (CID 175555869) is N-[2-[[5-bromo-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylanilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[2-[[5-bromo-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylanilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide?
The canonical SMILES for N-[2-[[5-bromo-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylanilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide is COc1cc(C2CNCCO2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccccc2NS(=O)(=O)C2CC2)n1.
What is the InChIKey of N-[2-[[5-bromo-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylanilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide?
The InChIKey is PNYJIYXWUAJKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrN8O4S/c1-37-16-17(13-32-37)19-11-24(25(40-2)12-20(19)26-15-30-9-10-41-26)34-28-31-14-21(29)27(35-28)33-22-5-3-4-6-23(22)36-42(38,39)18-7-8-18/h3-6,11-14,16,18,26,30,36H,7-10,15H2,1-2H3,(H2,31,33,34,35).
What are the key properties of N-[2-[[5-bromo-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylanilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide?
N-[2-[[5-bromo-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylanilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide has a molecular weight of 655.58 g/mol, XLogP of 4.70, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-bromo-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylanilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide is sourced from PubChem (CID 175555869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).