[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-5-methylphenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide

C21H19F2N5O2S — CID 71515937

IUPAC[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-5-methylphenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide
SMILESCOc1cc(F)ccc1-c1nc(Nc2cc(C)cc(CS(C)(=O)=NC#N)c2)ncc1F
InChIInChI=1S/C21H19F2N5O2S/c1-13-6-14(11-31(3,29)26-12-24)8-16(7-13)27-21-25-10-18(23)20(28-21)17-5-4-15(22)9-19(17)30-2/h4-10H,11H2,1-3H3,(H,25,27,28)
InChIKeyXMQUZQUEHXAOEE-UHFFFAOYSA-N
MW443.48 g/mol
LogP4.56
Rot. Bonds6

About [[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-5-methylphenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide

[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-5-methylphenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide (PubChem CID 71515937) has the molecular formula C21H19F2N5O2S and a molecular weight of 443.48 g/mol. Its IUPAC name is [[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-5-methylphenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide.

Molecular Properties

Compound Name[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-5-methylphenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide
PubChem CID71515937
Molecular FormulaC21H19F2N5O2S
Molecular Weight443.48 g/mol
Exact Mass443.12
IUPAC Name[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-5-methylphenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide
SMILESCOc1cc(F)ccc1-c1nc(Nc2cc(C)cc(CS(C)(=O)=NC#N)c2)ncc1F
InChIInChI=1S/C21H19F2N5O2S/c1-13-6-14(11-31(3,29)26-12-24)8-16(7-13)27-21-25-10-18(23)20(28-21)17-5-4-15(22)9-19(17)30-2/h4-10H,11H2,1-3H3,(H,25,27,28)
InChIKeyXMQUZQUEHXAOEE-UHFFFAOYSA-N
XLogP4.56
TPSA100.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

[[3-[[5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)pyrimidin-2-yl]amino]-5-methylphenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide
CID 121290164
5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-[(methylsulfonodiimidoyl)methyl]phenyl]pyrimidin-2-amine
CID 118419634
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
4-(2,4-difluorophenyl)-5-fluoro-N-[3-methyl-5-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine
CID 74763210
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]phenyl]methylidene-methyl-oxo-λ6-sulfanyl]cyanamide
CID 123354769
[ethyl-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl]-oxo-λ6-sulfanylidene]cyanamide
CID 71617805
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
4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
CID 66576285
N-[3-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]phenyl]-5-fluoro-4-[4-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-2-amine
CID 144552718
1-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylidene-methyl-oxo-λ6-sulfanyl]-3-methylurea
CID 123960177
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]-5-methylphenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
The IUPAC name of [[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-5-methylphenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide (CID 71515937) is [[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-5-methylphenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide.
What is the SMILES notation for [[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-5-methylphenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
The canonical SMILES for [[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-5-methylphenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide is COc1cc(F)ccc1-c1nc(Nc2cc(C)cc(CS(C)(=O)=NC#N)c2)ncc1F.
What is the InChIKey of [[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-5-methylphenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
The InChIKey is XMQUZQUEHXAOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O2S/c1-13-6-14(11-31(3,29)26-12-24)8-16(7-13)27-21-25-10-18(23)20(28-21)17-5-4-15(22)9-19(17)30-2/h4-10H,11H2,1-3H3,(H,25,27,28).
What are the key properties of [[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-5-methylphenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-5-methylphenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide has a molecular weight of 443.48 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-5-methylphenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide is sourced from PubChem (CID 71515937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).