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

C22H21N5O2S — CID 44525971

IUPACN-[2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]ethyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(Nc2nccc(NCCNC(=O)c3cc4ccccc4s3)n2)cc1
InChIInChI=1S/C22H21N5O2S/c1-29-17-8-6-16(7-9-17)26-22-25-11-10-20(27-22)23-12-13-24-21(28)19-14-15-4-2-3-5-18(15)30-19/h2-11,14H,12-13H2,1H3,(H,24,28)(H2,23,25,26,27)
InChIKeyMLOJEDAZGQKCGG-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.29
Rot. Bonds8

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

N-[2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]ethyl]-1-benzothiophene-2-carboxamide (PubChem CID 44525971) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is N-[2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]ethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]ethyl]-1-benzothiophene-2-carboxamide
PubChem CID44525971
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC NameN-[2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]ethyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(Nc2nccc(NCCNC(=O)c3cc4ccccc4s3)n2)cc1
InChIInChI=1S/C22H21N5O2S/c1-29-17-8-6-16(7-9-17)26-22-25-11-10-20(27-22)23-12-13-24-21(28)19-14-15-4-2-3-5-18(15)30-19/h2-11,14H,12-13H2,1H3,(H,24,28)(H2,23,25,26,27)
InChIKeyMLOJEDAZGQKCGG-UHFFFAOYSA-N
XLogP4.29
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-methoxyanilino)pyrimidin-4-yl]amino]ethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]ethyl]-1-benzothiophene-2-carboxamide (CID 44525971) is N-[2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]ethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]ethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]ethyl]-1-benzothiophene-2-carboxamide is COc1ccc(Nc2nccc(NCCNC(=O)c3cc4ccccc4s3)n2)cc1.
What is the InChIKey of N-[2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]ethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is MLOJEDAZGQKCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-29-17-8-6-16(7-9-17)26-22-25-11-10-20(27-22)23-12-13-24-21(28)19-14-15-4-2-3-5-18(15)30-19/h2-11,14H,12-13H2,1H3,(H,24,28)(H2,23,25,26,27).
What are the key properties of N-[2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]ethyl]-1-benzothiophene-2-carboxamide?
N-[2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]ethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 419.51 g/mol, XLogP of 4.29, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]ethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 44525971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).