5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-fluoro-5-(methylsulfanylmethyl)phenyl]pyrimidin-2-amine;prop-1-yn-1-amine

C23H19F3N4OS — CID 145063645

IUPAC5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-fluoro-5-(methylsulfanylmethyl)phenyl]pyrimidin-2-amine;prop-1-yn-1-amine
SMILESCC#CN.CSCc1cc(F)cc(Nc2ncc(F)c(-c3ccc(F)c4ccoc34)n2)c1
InChIInChI=1S/C20H14F3N3OS.C3H5N/c1-28-10-11-6-12(21)8-13(7-11)25-20-24-9-17(23)18(26-20)15-2-3-16(22)14-4-5-27-19(14)15;1-2-3-4/h2-9H,10H2,1H3,(H,24,25,26);4H2,1H3
InChIKeyGFNUPQPPGKATJL-UHFFFAOYSA-N
MW456.49 g/mol
LogP5.84
Rot. Bonds5

About 5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-fluoro-5-(methylsulfanylmethyl)phenyl]pyrimidin-2-amine;prop-1-yn-1-amine

5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-fluoro-5-(methylsulfanylmethyl)phenyl]pyrimidin-2-amine;prop-1-yn-1-amine (PubChem CID 145063645) has the molecular formula C23H19F3N4OS and a molecular weight of 456.49 g/mol. Its IUPAC name is 5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-fluoro-5-(methylsulfanylmethyl)phenyl]pyrimidin-2-amine;prop-1-yn-1-amine.

Molecular Properties

Compound Name5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-fluoro-5-(methylsulfanylmethyl)phenyl]pyrimidin-2-amine;prop-1-yn-1-amine
PubChem CID145063645
Molecular FormulaC23H19F3N4OS
Molecular Weight456.49 g/mol
Exact Mass456.12
IUPAC Name5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-fluoro-5-(methylsulfanylmethyl)phenyl]pyrimidin-2-amine;prop-1-yn-1-amine
SMILESCC#CN.CSCc1cc(F)cc(Nc2ncc(F)c(-c3ccc(F)c4ccoc34)n2)c1
InChIInChI=1S/C20H14F3N3OS.C3H5N/c1-28-10-11-6-12(21)8-13(7-11)25-20-24-9-17(23)18(26-20)15-2-3-16(22)14-4-5-27-19(14)15;1-2-3-4/h2-9H,10H2,1H3,(H,24,25,26);4H2,1H3
InChIKeyGFNUPQPPGKATJL-UHFFFAOYSA-N
XLogP5.84
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.49
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-(methylsulfanylmethyl)phenyl]pyrimidin-2-amine
CID 121284309
[[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
4-fluoro-N-[3-(methylsulfanylmethyl)-5-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 141404916
N-[3-(chloromethyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine
CID 90102299
5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[4-(methylsulfonylmethyl)-2-pyridinyl]pyridin-2-amine
CID 118367659
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
N-[4-(tert-butylsulfonylmethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine
CID 90102472
[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-5-methylphenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide
CID 71515937
(cyanoamino)-[[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]methyl]-methylsulfanium
CID 162568405
N-[3-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]phenyl]-5-fluoro-4-[4-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-2-amine
CID 144552718

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-fluoro-5-(methylsulfanylmethyl)phenyl]pyrimidin-2-amine;prop-1-yn-1-amine?
The IUPAC name of 5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-fluoro-5-(methylsulfanylmethyl)phenyl]pyrimidin-2-amine;prop-1-yn-1-amine (CID 145063645) is 5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-fluoro-5-(methylsulfanylmethyl)phenyl]pyrimidin-2-amine;prop-1-yn-1-amine.
What is the SMILES notation for 5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-fluoro-5-(methylsulfanylmethyl)phenyl]pyrimidin-2-amine;prop-1-yn-1-amine?
The canonical SMILES for 5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-fluoro-5-(methylsulfanylmethyl)phenyl]pyrimidin-2-amine;prop-1-yn-1-amine is CC#CN.CSCc1cc(F)cc(Nc2ncc(F)c(-c3ccc(F)c4ccoc34)n2)c1.
What is the InChIKey of 5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-fluoro-5-(methylsulfanylmethyl)phenyl]pyrimidin-2-amine;prop-1-yn-1-amine?
The InChIKey is GFNUPQPPGKATJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3OS.C3H5N/c1-28-10-11-6-12(21)8-13(7-11)25-20-24-9-17(23)18(26-20)15-2-3-16(22)14-4-5-27-19(14)15;1-2-3-4/h2-9H,10H2,1H3,(H,24,25,26);4H2,1H3.
What are the key properties of 5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-fluoro-5-(methylsulfanylmethyl)phenyl]pyrimidin-2-amine;prop-1-yn-1-amine?
5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-fluoro-5-(methylsulfanylmethyl)phenyl]pyrimidin-2-amine;prop-1-yn-1-amine has a molecular weight of 456.49 g/mol, XLogP of 5.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-fluoro-5-(methylsulfanylmethyl)phenyl]pyrimidin-2-amine;prop-1-yn-1-amine is sourced from PubChem (CID 145063645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).