N-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]-1-benzothiophene-2-carboxamide

C21H18FN5OS — CID 44525965

IUPACN-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCCNc1ccnc(Nc2ccc(F)cc2)n1)c1cc2ccccc2s1
InChIInChI=1S/C21H18FN5OS/c22-15-5-7-16(8-6-15)26-21-25-10-9-19(27-21)23-11-12-24-20(28)18-13-14-3-1-2-4-17(14)29-18/h1-10,13H,11-12H2,(H,24,28)(H2,23,25,26,27)
InChIKeyKUGVUTPQOKLUEK-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.42
Rot. Bonds7

About N-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]-1-benzothiophene-2-carboxamide

N-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]-1-benzothiophene-2-carboxamide (PubChem CID 44525965) has the molecular formula C21H18FN5OS and a molecular weight of 407.47 g/mol. Its IUPAC name is N-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]-1-benzothiophene-2-carboxamide
PubChem CID44525965
Molecular FormulaC21H18FN5OS
Molecular Weight407.47 g/mol
Exact Mass407.12
IUPAC NameN-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCCNc1ccnc(Nc2ccc(F)cc2)n1)c1cc2ccccc2s1
InChIInChI=1S/C21H18FN5OS/c22-15-5-7-16(8-6-15)26-21-25-10-9-19(27-21)23-11-12-24-20(28)18-13-14-3-1-2-4-17(14)29-18/h1-10,13H,11-12H2,(H,24,28)(H2,23,25,26,27)
InChIKeyKUGVUTPQOKLUEK-UHFFFAOYSA-N
XLogP4.42
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]-1-benzothiophene-2-carboxamide (CID 44525965) is N-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]-1-benzothiophene-2-carboxamide is O=C(NCCNc1ccnc(Nc2ccc(F)cc2)n1)c1cc2ccccc2s1.
What is the InChIKey of N-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is KUGVUTPQOKLUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5OS/c22-15-5-7-16(8-6-15)26-21-25-10-9-19(27-21)23-11-12-24-20(28)18-13-14-3-1-2-4-17(14)29-18/h1-10,13H,11-12H2,(H,24,28)(H2,23,25,26,27).
What are the key properties of N-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]-1-benzothiophene-2-carboxamide?
N-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 4.42, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 44525965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).