N-[2-[[5-bromo-2-[(1-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]-3-methoxyphenyl]methanesulfonamide

C20H20BrN7O3S — CID 175544746

IUPACN-[2-[[5-bromo-2-[(1-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]-3-methoxyphenyl]methanesulfonamide
SMILESCOc1cccc(NS(C)(=O)=O)c1Nc1nc(Nc2ccc3cnn(C)c3c2)ncc1Br
InChIInChI=1S/C20H20BrN7O3S/c1-28-16-9-13(8-7-12(16)10-23-28)24-20-22-11-14(21)19(26-20)25-18-15(27-32(3,29)30)5-4-6-17(18)31-2/h4-11,27H,1-3H3,(H2,22,24,25,26)
InChIKeyVCXHTYLQUJWAGR-UHFFFAOYSA-N
MW518.40 g/mol
LogP3.99
Rot. Bonds7

About N-[2-[[5-bromo-2-[(1-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]-3-methoxyphenyl]methanesulfonamide

N-[2-[[5-bromo-2-[(1-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]-3-methoxyphenyl]methanesulfonamide (PubChem CID 175544746) has the molecular formula C20H20BrN7O3S and a molecular weight of 518.40 g/mol. Its IUPAC name is N-[2-[[5-bromo-2-[(1-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]-3-methoxyphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[5-bromo-2-[(1-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]-3-methoxyphenyl]methanesulfonamide
PubChem CID175544746
Molecular FormulaC20H20BrN7O3S
Molecular Weight518.40 g/mol
Exact Mass517.05
IUPAC NameN-[2-[[5-bromo-2-[(1-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]-3-methoxyphenyl]methanesulfonamide
SMILESCOc1cccc(NS(C)(=O)=O)c1Nc1nc(Nc2ccc3cnn(C)c3c2)ncc1Br
InChIInChI=1S/C20H20BrN7O3S/c1-28-16-9-13(8-7-12(16)10-23-28)24-20-22-11-14(21)19(26-20)25-18-15(27-32(3,29)30)5-4-6-17(18)31-2/h4-11,27H,1-3H3,(H2,22,24,25,26)
InChIKeyVCXHTYLQUJWAGR-UHFFFAOYSA-N
XLogP3.99
TPSA123.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.40
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-[[5-bromo-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide
CID 165394712
N-[4-[[5-bromo-4-(4-chloroanilino)pyrimidin-2-yl]amino]-2-methylphenyl]methanesulfonamide
CID 142899026
N-[2-[[5-bromo-2-[3-(tetrazol-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236428
N-(2,6-dimethylphenyl)-1-methylindazol-6-amine
CID 82536153
5-bromo-2-N-(3,4-dimethoxyphenyl)-4-N-[2-(methylsulfanylamino)phenyl]pyrimidine-2,4-diamine
CID 143861926
1-[2-[[5-bromo-2-(2-hydroxyanilino)pyrimidin-4-yl]amino]-N-methylsulfonylanilino]-N-[2-[[5-bromo-2-(2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 91288379
N-[2-[[5-fluoro-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236357
N-[2-[[5-chloro-2-[3,4-dimethoxy-5-(2-methylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236448
2-fluoro-N-[3-[[2-[(1-methylindazol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]benzenesulfonamide
CID 21081060
N-[2-[[5-chloro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236344
3-[[5-cyclopropyl-2-[(1-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]propanamide
CID 68621998
2-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetic acid
CID 66884644

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-bromo-2-[(1-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]-3-methoxyphenyl]methanesulfonamide?
The IUPAC name of N-[2-[[5-bromo-2-[(1-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]-3-methoxyphenyl]methanesulfonamide (CID 175544746) is N-[2-[[5-bromo-2-[(1-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]-3-methoxyphenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[5-bromo-2-[(1-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]-3-methoxyphenyl]methanesulfonamide?
The canonical SMILES for N-[2-[[5-bromo-2-[(1-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]-3-methoxyphenyl]methanesulfonamide is COc1cccc(NS(C)(=O)=O)c1Nc1nc(Nc2ccc3cnn(C)c3c2)ncc1Br.
What is the InChIKey of N-[2-[[5-bromo-2-[(1-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]-3-methoxyphenyl]methanesulfonamide?
The InChIKey is VCXHTYLQUJWAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN7O3S/c1-28-16-9-13(8-7-12(16)10-23-28)24-20-22-11-14(21)19(26-20)25-18-15(27-32(3,29)30)5-4-6-17(18)31-2/h4-11,27H,1-3H3,(H2,22,24,25,26).
What are the key properties of N-[2-[[5-bromo-2-[(1-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]-3-methoxyphenyl]methanesulfonamide?
N-[2-[[5-bromo-2-[(1-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]-3-methoxyphenyl]methanesulfonamide has a molecular weight of 518.40 g/mol, XLogP of 3.99, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-bromo-2-[(1-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]-3-methoxyphenyl]methanesulfonamide is sourced from PubChem (CID 175544746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).