5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-2-methylbenzenethiol

C20H17FN4OS — CID 89205381

IUPAC5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-2-methylbenzenethiol
SMILESC#CCOc1ccc(Nc2nc(Nc3ccc(C)c(S)c3)ncc2F)cc1
InChIInChI=1S/C20H17FN4OS/c1-3-10-26-16-8-6-14(7-9-16)23-19-17(21)12-22-20(25-19)24-15-5-4-13(2)18(27)11-15/h1,4-9,11-12,27H,10H2,2H3,(H2,22,23,24,25)
InChIKeyICROMUVZLFACPU-UHFFFAOYSA-N
MW380.45 g/mol
LogP4.71
Rot. Bonds6

About 5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-2-methylbenzenethiol

5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-2-methylbenzenethiol (PubChem CID 89205381) has the molecular formula C20H17FN4OS and a molecular weight of 380.45 g/mol. Its IUPAC name is 5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-2-methylbenzenethiol.

Molecular Properties

Compound Name5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-2-methylbenzenethiol
PubChem CID89205381
Molecular FormulaC20H17FN4OS
Molecular Weight380.45 g/mol
Exact Mass380.11
IUPAC Name5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-2-methylbenzenethiol
SMILESC#CCOc1ccc(Nc2nc(Nc3ccc(C)c(S)c3)ncc2F)cc1
InChIInChI=1S/C20H17FN4OS/c1-3-10-26-16-8-6-14(7-9-16)23-19-17(21)12-22-20(25-19)24-15-5-4-13(2)18(27)11-15/h1,4-9,11-12,27H,10H2,2H3,(H2,22,23,24,25)
InChIKeyICROMUVZLFACPU-UHFFFAOYSA-N
XLogP4.71
TPSA59.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide
CID 23648652
2-methyl-5-[[5-methyl-2-(4-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 25070977
2-N,4-N-bis(3-amino-4-methylphenyl)-5-fluoropyrimidine-2,4-diamine
CID 22060880
5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-1-benzofuran-2-carboxamide
CID 25071615
2-amino-5-(diaminomethylideneamino)pentanoic acid;N-[5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-2-methylphenyl]sulfonylpropanamide
CID 50916334
4-[[5-fluoro-2-(4-hydroxy-3-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol
CID 22060693
2-[4-[[2-[4-(carboxymethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetic acid
CID 118729094
2-N-(4-amino-3-methylphenyl)-4-N-(4-chlorophenyl)-5-fluoropyrimidine-2,4-diamine
CID 142899048
5-fluoro-2-N,4-N-bis(4-fluorophenyl)pyrimidine-2,4-diamine
CID 954308
5-[[4-[4-(1-cyanopropan-2-yloxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 69283998
3-[[5-fluoro-4-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]anilino]pyrimidin-2-yl]amino]benzonitrile
CID 66939183
5-fluoro-2-N,4-N-bis(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 22061080

Frequently Asked Questions

What is the IUPAC name of 5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-2-methylbenzenethiol?
The IUPAC name of 5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-2-methylbenzenethiol (CID 89205381) is 5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-2-methylbenzenethiol.
What is the SMILES notation for 5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-2-methylbenzenethiol?
The canonical SMILES for 5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-2-methylbenzenethiol is C#CCOc1ccc(Nc2nc(Nc3ccc(C)c(S)c3)ncc2F)cc1.
What is the InChIKey of 5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-2-methylbenzenethiol?
The InChIKey is ICROMUVZLFACPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4OS/c1-3-10-26-16-8-6-14(7-9-16)23-19-17(21)12-22-20(25-19)24-15-5-4-13(2)18(27)11-15/h1,4-9,11-12,27H,10H2,2H3,(H2,22,23,24,25).
What are the key properties of 5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-2-methylbenzenethiol?
5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-2-methylbenzenethiol has a molecular weight of 380.45 g/mol, XLogP of 4.71, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-2-methylbenzenethiol is sourced from PubChem (CID 89205381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).