N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide

C24H23N5O2S — CID 44525942

IUPACN-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(Nc2nccc(N3CCC(NC(=O)c4cc5ccccc5s4)C3)n2)cc1
InChIInChI=1S/C24H23N5O2S/c1-31-19-8-6-17(7-9-19)27-24-25-12-10-22(28-24)29-13-11-18(15-29)26-23(30)21-14-16-4-2-3-5-20(16)32-21/h2-10,12,14,18H,11,13,15H2,1H3,(H,26,30)(H,25,27,28)
InChIKeyDFARIVHHXTYGCU-UHFFFAOYSA-N
MW445.55 g/mol
LogP4.45
Rot. Bonds6

About N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide

N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide (PubChem CID 44525942) has the molecular formula C24H23N5O2S and a molecular weight of 445.55 g/mol. Its IUPAC name is N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
PubChem CID44525942
Molecular FormulaC24H23N5O2S
Molecular Weight445.55 g/mol
Exact Mass445.16
IUPAC NameN-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(Nc2nccc(N3CCC(NC(=O)c4cc5ccccc5s4)C3)n2)cc1
InChIInChI=1S/C24H23N5O2S/c1-31-19-8-6-17(7-9-19)27-24-25-12-10-22(28-24)29-13-11-18(15-29)26-23(30)21-14-16-4-2-3-5-20(16)32-21/h2-10,12,14,18H,11,13,15H2,1H3,(H,26,30)(H,25,27,28)
InChIKeyDFARIVHHXTYGCU-UHFFFAOYSA-N
XLogP4.45
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide (CID 44525942) is N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide is COc1ccc(Nc2nccc(N3CCC(NC(=O)c4cc5ccccc5s4)C3)n2)cc1.
What is the InChIKey of N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is DFARIVHHXTYGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2S/c1-31-19-8-6-17(7-9-19)27-24-25-12-10-22(28-24)29-13-11-18(15-29)26-23(30)21-14-16-4-2-3-5-20(16)32-21/h2-10,12,14,18H,11,13,15H2,1H3,(H,26,30)(H,25,27,28).
What are the key properties of N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 445.55 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 44525942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).