[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylidene-methyl-oxo-λ6-sulfanyl]cyanamide

C20H17F2N5O2S — CID 123354769

IUPAC[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylidene-methyl-oxo-λ6-sulfanyl]cyanamide
SMILESCOc1cc(F)ccc1-c1nc(Nc2cccc(C=S(C)(=O)NC#N)c2)ncc1F
InChIInChI=1S/C20H17F2N5O2S/c1-29-18-9-14(21)6-7-16(18)19-17(22)10-24-20(27-19)26-15-5-3-4-13(8-15)11-30(2,28)25-12-23/h3-11H,1-2H3,(H,25,28)(H,24,26,27)
InChIKeyIOVOTTRBJZFZMI-UHFFFAOYSA-N
MW429.45 g/mol
LogP3.22
Rot. Bonds6

About [[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylidene-methyl-oxo-λ6-sulfanyl]cyanamide

[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylidene-methyl-oxo-λ6-sulfanyl]cyanamide (PubChem CID 123354769) has the molecular formula C20H17F2N5O2S and a molecular weight of 429.45 g/mol. Its IUPAC name is [[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylidene-methyl-oxo-λ6-sulfanyl]cyanamide.

Molecular Properties

Compound Name[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylidene-methyl-oxo-λ6-sulfanyl]cyanamide
PubChem CID123354769
Molecular FormulaC20H17F2N5O2S
Molecular Weight429.45 g/mol
Exact Mass429.11
IUPAC Name[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylidene-methyl-oxo-λ6-sulfanyl]cyanamide
SMILESCOc1cc(F)ccc1-c1nc(Nc2cccc(C=S(C)(=O)NC#N)c2)ncc1F
InChIInChI=1S/C20H17F2N5O2S/c1-29-18-9-14(21)6-7-16(18)19-17(22)10-24-20(27-19)26-15-5-3-4-13(8-15)11-30(2,28)25-12-23/h3-11H,1-2H3,(H,25,28)(H,24,26,27)
InChIKeyIOVOTTRBJZFZMI-UHFFFAOYSA-N
XLogP3.22
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylidene-methyl-oxo-λ6-sulfanyl]-3-methylurea
CID 123960177
[[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(pentafluoro-λ6-sulfanyl)phenyl]methylidene-methyl-oxo-λ6-sulfanyl]cyanamide
CID 123999097
2-methoxyethyl N-[[3-fluoro-5-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylidene-methyl-oxo-λ6-sulfanyl]carbamate
CID 123682027
2-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylsulfonyl]ethanol
CID 71509029
[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-5-methylphenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide
CID 71515937
5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-[(methylsulfonodiimidoyl)methyl]phenyl]pyrimidin-2-amine
CID 118419634
[[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]methylidene-(2-methoxyethyl)-oxo-λ6-sulfanyl]cyanamide
CID 123766690
N-[3-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]phenyl]-5-fluoro-4-[4-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-2-amine
CID 144552718
2-methoxyethyl N-[[3-fluoro-5-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
CID 71515941
[ethyl-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl]-oxo-λ6-sulfanylidene]cyanamide
CID 71617805
N-[3-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]phenyl]-4-[4-fluoro-2-[(3,4,5-trifluorophenyl)methoxy]phenyl]-1,3,5-triazin-2-amine
CID 123399249
5-fluoro-4-[2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine
CID 86729616

Frequently Asked Questions

What is the IUPAC name of [[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylidene-methyl-oxo-λ6-sulfanyl]cyanamide?
The IUPAC name of [[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylidene-methyl-oxo-λ6-sulfanyl]cyanamide (CID 123354769) is [[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylidene-methyl-oxo-λ6-sulfanyl]cyanamide.
What is the SMILES notation for [[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylidene-methyl-oxo-λ6-sulfanyl]cyanamide?
The canonical SMILES for [[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylidene-methyl-oxo-λ6-sulfanyl]cyanamide is COc1cc(F)ccc1-c1nc(Nc2cccc(C=S(C)(=O)NC#N)c2)ncc1F.
What is the InChIKey of [[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylidene-methyl-oxo-λ6-sulfanyl]cyanamide?
The InChIKey is IOVOTTRBJZFZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5O2S/c1-29-18-9-14(21)6-7-16(18)19-17(22)10-24-20(27-19)26-15-5-3-4-13(8-15)11-30(2,28)25-12-23/h3-11H,1-2H3,(H,25,28)(H,24,26,27).
What are the key properties of [[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylidene-methyl-oxo-λ6-sulfanyl]cyanamide?
[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylidene-methyl-oxo-λ6-sulfanyl]cyanamide has a molecular weight of 429.45 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylidene-methyl-oxo-λ6-sulfanyl]cyanamide is sourced from PubChem (CID 123354769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).