2-amino-N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]ethanethioamide

C26H24FIN6O3S — CID 170396309

IUPAC2-amino-N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]ethanethioamide
SMILESCc1c(=O)n(C)c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(=O)n(-c3cccc(NC(=S)CN)c3)c12
InChIInChI=1S/C26H24FIN6O3S/c1-13-22-21(23(32(2)24(13)35)31-19-9-6-14(28)10-18(19)27)25(36)34(16-7-8-16)26(37)33(22)17-5-3-4-15(11-17)30-20(38)12-29/h3-6,9-11,16,31H,7-8,12,29H2,1-2H3,(H,30,38)
InChIKeyCUJDWHBXSMLDLY-UHFFFAOYSA-N
MW646.49 g/mol
LogP3.68
Rot. Bonds6

About 2-amino-N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]ethanethioamide

2-amino-N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]ethanethioamide (PubChem CID 170396309) has the molecular formula C26H24FIN6O3S and a molecular weight of 646.49 g/mol. Its IUPAC name is 2-amino-N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]ethanethioamide.

Molecular Properties

Compound Name2-amino-N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]ethanethioamide
PubChem CID170396309
Molecular FormulaC26H24FIN6O3S
Molecular Weight646.49 g/mol
Exact Mass646.07
IUPAC Name2-amino-N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]ethanethioamide
SMILESCc1c(=O)n(C)c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(=O)n(-c3cccc(NC(=S)CN)c3)c12
InChIInChI=1S/C26H24FIN6O3S/c1-13-22-21(23(32(2)24(13)35)31-19-9-6-14(28)10-18(19)27)25(36)34(16-7-8-16)26(37)33(22)17-5-3-4-15(11-17)30-20(38)12-29/h3-6,9-11,16,31H,7-8,12,29H2,1-2H3,(H,30,38)
InChIKeyCUJDWHBXSMLDLY-UHFFFAOYSA-N
XLogP3.68
TPSA116.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.49
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-amino-N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]ethanethioamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]ethanethioamide?
The IUPAC name of 2-amino-N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]ethanethioamide (CID 170396309) is 2-amino-N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]ethanethioamide.
What is the SMILES notation for 2-amino-N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]ethanethioamide?
The canonical SMILES for 2-amino-N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]ethanethioamide is Cc1c(=O)n(C)c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(=O)n(-c3cccc(NC(=S)CN)c3)c12.
What is the InChIKey of 2-amino-N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]ethanethioamide?
The InChIKey is CUJDWHBXSMLDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FIN6O3S/c1-13-22-21(23(32(2)24(13)35)31-19-9-6-14(28)10-18(19)27)25(36)34(16-7-8-16)26(37)33(22)17-5-3-4-15(11-17)30-20(38)12-29/h3-6,9-11,16,31H,7-8,12,29H2,1-2H3,(H,30,38).
What are the key properties of 2-amino-N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]ethanethioamide?
2-amino-N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]ethanethioamide has a molecular weight of 646.49 g/mol, XLogP of 3.68, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]ethanethioamide is sourced from PubChem (CID 170396309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).