N-[2-[[5-bromo-2-[3-(tetrazol-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

C18H16BrN9O2S — CID 58236428

IUPACN-[2-[[5-bromo-2-[3-(tetrazol-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccccc1Nc1nc(Nc2cccc(-n3cnnn3)c2)ncc1Br
InChIInChI=1S/C18H16BrN9O2S/c1-31(29,30)25-16-8-3-2-7-15(16)23-17-14(19)10-20-18(24-17)22-12-5-4-6-13(9-12)28-11-21-26-27-28/h2-11,25H,1H3,(H2,20,22,23,24)
InChIKeyQKIZRUAUBRMIEL-UHFFFAOYSA-N
MW502.36 g/mol
LogP3.07
Rot. Bonds7

About N-[2-[[5-bromo-2-[3-(tetrazol-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

N-[2-[[5-bromo-2-[3-(tetrazol-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (PubChem CID 58236428) has the molecular formula C18H16BrN9O2S and a molecular weight of 502.36 g/mol. Its IUPAC name is N-[2-[[5-bromo-2-[3-(tetrazol-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[5-bromo-2-[3-(tetrazol-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
PubChem CID58236428
Molecular FormulaC18H16BrN9O2S
Molecular Weight502.36 g/mol
Exact Mass501.03
IUPAC NameN-[2-[[5-bromo-2-[3-(tetrazol-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccccc1Nc1nc(Nc2cccc(-n3cnnn3)c2)ncc1Br
InChIInChI=1S/C18H16BrN9O2S/c1-31(29,30)25-16-8-3-2-7-15(16)23-17-14(19)10-20-18(24-17)22-12-5-4-6-13(9-12)28-11-21-26-27-28/h2-11,25H,1H3,(H2,20,22,23,24)
InChIKeyQKIZRUAUBRMIEL-UHFFFAOYSA-N
XLogP3.07
TPSA139.61 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.36
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[2-[[5-fluoro-2-[2-(methanesulfonamido)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 22060597
N-[4-[[5-bromo-4-(4-chloroanilino)pyrimidin-2-yl]amino]-2-methylphenyl]methanesulfonamide
CID 142899026
N-[2-[[5-chloro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236344
N-[2-[[5-bromo-2-[(1-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]-3-methoxyphenyl]methanesulfonamide
CID 175544746
2-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetic acid
CID 66884644
N'-[N-ethenyl-3-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]anilino]methanimidamide
CID 89149888
N-[2-[[5-fluoro-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236357
2-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetic acid;hydrochloride
CID 66884643
N-[2-[[5-fluoro-2-(4-methyl-3-nitrosoanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 88956661
N-[2-[[2-(2H-benzotriazol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236446
N-[2-[[2-[(3-methyl-2H-indazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 175544747
5-bromo-2-N-(3,4-dimethoxyphenyl)-4-N-[2-(methylsulfanylamino)phenyl]pyrimidine-2,4-diamine
CID 143861926

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-bromo-2-[3-(tetrazol-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[[5-bromo-2-[3-(tetrazol-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (CID 58236428) is N-[2-[[5-bromo-2-[3-(tetrazol-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[5-bromo-2-[3-(tetrazol-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[[5-bromo-2-[3-(tetrazol-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccccc1Nc1nc(Nc2cccc(-n3cnnn3)c2)ncc1Br.
What is the InChIKey of N-[2-[[5-bromo-2-[3-(tetrazol-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The InChIKey is QKIZRUAUBRMIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN9O2S/c1-31(29,30)25-16-8-3-2-7-15(16)23-17-14(19)10-20-18(24-17)22-12-5-4-6-13(9-12)28-11-21-26-27-28/h2-11,25H,1H3,(H2,20,22,23,24).
What are the key properties of N-[2-[[5-bromo-2-[3-(tetrazol-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
N-[2-[[5-bromo-2-[3-(tetrazol-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide has a molecular weight of 502.36 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-bromo-2-[3-(tetrazol-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 58236428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).