1-[5-[[5-fluoro-4-[4-(isocyanomethoxy)anilino]pyrimidin-2-yl]amino]-2-methylphenyl]sulfonylbutan-2-one

C23H22FN5O4S — CID 159324500

IUPAC1-[5-[[5-fluoro-4-[4-(isocyanomethoxy)anilino]pyrimidin-2-yl]amino]-2-methylphenyl]sulfonylbutan-2-one
SMILES[C-]#[N+]COc1ccc(Nc2nc(Nc3ccc(C)c(S(=O)(=O)CC(=O)CC)c3)ncc2F)cc1
InChIInChI=1S/C23H22FN5O4S/c1-4-18(30)13-34(31,32)21-11-17(6-5-15(21)2)28-23-26-12-20(24)22(29-23)27-16-7-9-19(10-8-16)33-14-25-3/h5-12H,4,13-14H2,1-2H3,(H2,26,27,28,29)
InChIKeyJFBXKNXXDRGJIE-UHFFFAOYSA-N
MW483.53 g/mol
LogP4.42
Rot. Bonds10

About 1-[5-[[5-fluoro-4-[4-(isocyanomethoxy)anilino]pyrimidin-2-yl]amino]-2-methylphenyl]sulfonylbutan-2-one

1-[5-[[5-fluoro-4-[4-(isocyanomethoxy)anilino]pyrimidin-2-yl]amino]-2-methylphenyl]sulfonylbutan-2-one (PubChem CID 159324500) has the molecular formula C23H22FN5O4S and a molecular weight of 483.53 g/mol. Its IUPAC name is 1-[5-[[5-fluoro-4-[4-(isocyanomethoxy)anilino]pyrimidin-2-yl]amino]-2-methylphenyl]sulfonylbutan-2-one.

Molecular Properties

Compound Name1-[5-[[5-fluoro-4-[4-(isocyanomethoxy)anilino]pyrimidin-2-yl]amino]-2-methylphenyl]sulfonylbutan-2-one
PubChem CID159324500
Molecular FormulaC23H22FN5O4S
Molecular Weight483.53 g/mol
Exact Mass483.14
IUPAC Name1-[5-[[5-fluoro-4-[4-(isocyanomethoxy)anilino]pyrimidin-2-yl]amino]-2-methylphenyl]sulfonylbutan-2-one
SMILES[C-]#[N+]COc1ccc(Nc2nc(Nc3ccc(C)c(S(=O)(=O)CC(=O)CC)c3)ncc2F)cc1
InChIInChI=1S/C23H22FN5O4S/c1-4-18(30)13-34(31,32)21-11-17(6-5-15(21)2)28-23-26-12-20(24)22(29-23)27-16-7-9-19(10-8-16)33-14-25-3/h5-12H,4,13-14H2,1-2H3,(H2,26,27,28,29)
InChIKeyJFBXKNXXDRGJIE-UHFFFAOYSA-N
XLogP4.42
TPSA114.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

5-[[4-[4-(1-cyanopropan-2-yloxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 69283998
2-[[4-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide
CID 68874092
2-[4-[[2-[4-(carboxymethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetic acid
CID 118729094
5-[[5-fluoro-4-[4-(2H-triazol-4-ylmethyl)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 68872687
5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 25187810
5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-2-methylbenzenethiol
CID 89205381
2-amino-5-(diaminomethylideneamino)pentanoic acid;N-[5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-2-methylphenyl]sulfonylpropanamide
CID 50916334
2-methyl-5-[[5-methyl-2-(4-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 25070977
5-[[5-fluoro-4-(1H-indol-5-ylamino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 67047589
5-[[4-[4-(1-cyanoethoxy)-3,5-dimethylanilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 15604862
N-[3-[[5-fluoro-2-(4-propoxyanilino)pyrimidin-4-yl]amino]phenyl]-2,3-dihydroxypropanamide
CID 118179233
2-N,4-N-bis(3-amino-4-methylphenyl)-5-fluoropyrimidine-2,4-diamine
CID 22060880

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-fluoro-4-[4-(isocyanomethoxy)anilino]pyrimidin-2-yl]amino]-2-methylphenyl]sulfonylbutan-2-one?
The IUPAC name of 1-[5-[[5-fluoro-4-[4-(isocyanomethoxy)anilino]pyrimidin-2-yl]amino]-2-methylphenyl]sulfonylbutan-2-one (CID 159324500) is 1-[5-[[5-fluoro-4-[4-(isocyanomethoxy)anilino]pyrimidin-2-yl]amino]-2-methylphenyl]sulfonylbutan-2-one.
What is the SMILES notation for 1-[5-[[5-fluoro-4-[4-(isocyanomethoxy)anilino]pyrimidin-2-yl]amino]-2-methylphenyl]sulfonylbutan-2-one?
The canonical SMILES for 1-[5-[[5-fluoro-4-[4-(isocyanomethoxy)anilino]pyrimidin-2-yl]amino]-2-methylphenyl]sulfonylbutan-2-one is [C-]#[N+]COc1ccc(Nc2nc(Nc3ccc(C)c(S(=O)(=O)CC(=O)CC)c3)ncc2F)cc1.
What is the InChIKey of 1-[5-[[5-fluoro-4-[4-(isocyanomethoxy)anilino]pyrimidin-2-yl]amino]-2-methylphenyl]sulfonylbutan-2-one?
The InChIKey is JFBXKNXXDRGJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O4S/c1-4-18(30)13-34(31,32)21-11-17(6-5-15(21)2)28-23-26-12-20(24)22(29-23)27-16-7-9-19(10-8-16)33-14-25-3/h5-12H,4,13-14H2,1-2H3,(H2,26,27,28,29).
What are the key properties of 1-[5-[[5-fluoro-4-[4-(isocyanomethoxy)anilino]pyrimidin-2-yl]amino]-2-methylphenyl]sulfonylbutan-2-one?
1-[5-[[5-fluoro-4-[4-(isocyanomethoxy)anilino]pyrimidin-2-yl]amino]-2-methylphenyl]sulfonylbutan-2-one has a molecular weight of 483.53 g/mol, XLogP of 4.42, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[5-fluoro-4-[4-(isocyanomethoxy)anilino]pyrimidin-2-yl]amino]-2-methylphenyl]sulfonylbutan-2-one is sourced from PubChem (CID 159324500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).