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

C22H20FN5OS — CID 44525974

IUPACN-[2-[[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]ethyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCCNc1ccnc(NCc2ccc(F)cc2)n1)c1cc2ccccc2s1
InChIInChI=1S/C22H20FN5OS/c23-17-7-5-15(6-8-17)14-27-22-26-10-9-20(28-22)24-11-12-25-21(29)19-13-16-3-1-2-4-18(16)30-19/h1-10,13H,11-12,14H2,(H,25,29)(H2,24,26,27,28)
InChIKeyHPIYDXWBJUHQIS-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.28
Rot. Bonds8

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

N-[2-[[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]ethyl]-1-benzothiophene-2-carboxamide (PubChem CID 44525974) has the molecular formula C22H20FN5OS and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[2-[[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]ethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]ethyl]-1-benzothiophene-2-carboxamide
PubChem CID44525974
Molecular FormulaC22H20FN5OS
Molecular Weight421.50 g/mol
Exact Mass421.14
IUPAC NameN-[2-[[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]ethyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCCNc1ccnc(NCc2ccc(F)cc2)n1)c1cc2ccccc2s1
InChIInChI=1S/C22H20FN5OS/c23-17-7-5-15(6-8-17)14-27-22-26-10-9-20(28-22)24-11-12-25-21(29)19-13-16-3-1-2-4-18(16)30-19/h1-10,13H,11-12,14H2,(H,25,29)(H2,24,26,27,28)
InChIKeyHPIYDXWBJUHQIS-UHFFFAOYSA-N
XLogP4.28
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.28
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-fluorophenyl)methylamino]pyrimidin-4-yl]amino]ethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-[[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]ethyl]-1-benzothiophene-2-carboxamide (CID 44525974) is N-[2-[[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]ethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-[[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]ethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-[[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]ethyl]-1-benzothiophene-2-carboxamide is O=C(NCCNc1ccnc(NCc2ccc(F)cc2)n1)c1cc2ccccc2s1.
What is the InChIKey of N-[2-[[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]ethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is HPIYDXWBJUHQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5OS/c23-17-7-5-15(6-8-17)14-27-22-26-10-9-20(28-22)24-11-12-25-21(29)19-13-16-3-1-2-4-18(16)30-19/h1-10,13H,11-12,14H2,(H,25,29)(H2,24,26,27,28).
What are the key properties of N-[2-[[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]ethyl]-1-benzothiophene-2-carboxamide?
N-[2-[[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]ethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 421.50 g/mol, XLogP of 4.28, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]ethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 44525974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).