N-[2-[[5-fluoro-2-[2-methoxy-5-(3-methylbutanoyl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

C23H26FN5O4S — CID 159610595

IUPACN-[2-[[5-fluoro-2-[2-methoxy-5-(3-methylbutanoyl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCOc1ccc(C(=O)CC(C)C)cc1Nc1ncc(F)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIInChI=1S/C23H26FN5O4S/c1-14(2)11-20(30)15-9-10-21(33-3)19(12-15)27-23-25-13-16(24)22(28-23)26-17-7-5-6-8-18(17)29-34(4,31)32/h5-10,12-14,29H,11H2,1-4H3,(H2,25,26,27,28)
InChIKeyMMQJCTYXCRZPPS-UHFFFAOYSA-N
MW487.56 g/mol
LogP4.71
Rot. Bonds10

About N-[2-[[5-fluoro-2-[2-methoxy-5-(3-methylbutanoyl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

N-[2-[[5-fluoro-2-[2-methoxy-5-(3-methylbutanoyl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (PubChem CID 159610595) has the molecular formula C23H26FN5O4S and a molecular weight of 487.56 g/mol. Its IUPAC name is N-[2-[[5-fluoro-2-[2-methoxy-5-(3-methylbutanoyl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[5-fluoro-2-[2-methoxy-5-(3-methylbutanoyl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
PubChem CID159610595
Molecular FormulaC23H26FN5O4S
Molecular Weight487.56 g/mol
Exact Mass487.17
IUPAC NameN-[2-[[5-fluoro-2-[2-methoxy-5-(3-methylbutanoyl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCOc1ccc(C(=O)CC(C)C)cc1Nc1ncc(F)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIInChI=1S/C23H26FN5O4S/c1-14(2)11-20(30)15-9-10-21(33-3)19(12-15)27-23-25-13-16(24)22(28-23)26-17-7-5-6-8-18(17)29-34(4,31)32/h5-10,12-14,29H,11H2,1-4H3,(H2,25,26,27,28)
InChIKeyMMQJCTYXCRZPPS-UHFFFAOYSA-N
XLogP4.71
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[[5-chloro-2-[2-methoxy-5-(3-methylbutanoyl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 159594881
N-[2-[[5-fluoro-2-[5-(2-hydroxyethoxy)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 67128846
N-[2-[[5-fluoro-2-[2-(methanesulfonamido)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 22060597
3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-4-fluoro-N-propan-2-ylbenzamide
CID 46946396
N-[2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanesulfonamide
CID 90864546
3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-4-fluoro-N-methylbenzamide
CID 46946401
N-[2-[[2-(4-cyano-2-fluoroanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 46947003
N-[2-[[2-(2H-benzotriazol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236446
N-[2-[[5-chloro-2-(2-fluoro-5-propanoylanilino)pyrimidin-4-yl]amino]phenyl]ethanesulfonamide
CID 160967835
N-[2-[[5-chloro-2-[3,4-dimethoxy-5-(2-methylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236448
N-[2-[[5-fluoro-2-(4-methyl-3-nitrosoanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 88956661
2-N-(5-amino-2-methoxyphenyl)-5-fluoro-4-N-phenylpyrimidine-2,4-diamine
CID 89188920

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-fluoro-2-[2-methoxy-5-(3-methylbutanoyl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[[5-fluoro-2-[2-methoxy-5-(3-methylbutanoyl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (CID 159610595) is N-[2-[[5-fluoro-2-[2-methoxy-5-(3-methylbutanoyl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[5-fluoro-2-[2-methoxy-5-(3-methylbutanoyl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[[5-fluoro-2-[2-methoxy-5-(3-methylbutanoyl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is COc1ccc(C(=O)CC(C)C)cc1Nc1ncc(F)c(Nc2ccccc2NS(C)(=O)=O)n1.
What is the InChIKey of N-[2-[[5-fluoro-2-[2-methoxy-5-(3-methylbutanoyl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The InChIKey is MMQJCTYXCRZPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O4S/c1-14(2)11-20(30)15-9-10-21(33-3)19(12-15)27-23-25-13-16(24)22(28-23)26-17-7-5-6-8-18(17)29-34(4,31)32/h5-10,12-14,29H,11H2,1-4H3,(H2,25,26,27,28).
What are the key properties of N-[2-[[5-fluoro-2-[2-methoxy-5-(3-methylbutanoyl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
N-[2-[[5-fluoro-2-[2-methoxy-5-(3-methylbutanoyl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide has a molecular weight of 487.56 g/mol, XLogP of 4.71, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-fluoro-2-[2-methoxy-5-(3-methylbutanoyl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 159610595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).