N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide

C26H27N5O4S — CID 44525952

IUPACN-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
SMILESCOc1cc(Nc2nccc(N3CCC(NC(=O)c4cc5ccccc5s4)C3)n2)cc(OC)c1OC
InChIInChI=1S/C26H27N5O4S/c1-33-19-13-18(14-20(34-2)24(19)35-3)29-26-27-10-8-23(30-26)31-11-9-17(15-31)28-25(32)22-12-16-6-4-5-7-21(16)36-22/h4-8,10,12-14,17H,9,11,15H2,1-3H3,(H,28,32)(H,27,29,30)
InChIKeyYRMBDAIMSQTIRG-UHFFFAOYSA-N
MW505.60 g/mol
LogP4.47
Rot. Bonds8

About N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide

N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide (PubChem CID 44525952) has the molecular formula C26H27N5O4S and a molecular weight of 505.60 g/mol. Its IUPAC name is N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
PubChem CID44525952
Molecular FormulaC26H27N5O4S
Molecular Weight505.60 g/mol
Exact Mass505.18
IUPAC NameN-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
SMILESCOc1cc(Nc2nccc(N3CCC(NC(=O)c4cc5ccccc5s4)C3)n2)cc(OC)c1OC
InChIInChI=1S/C26H27N5O4S/c1-33-19-13-18(14-20(34-2)24(19)35-3)29-26-27-10-8-23(30-26)31-11-9-17(15-31)28-25(32)22-12-16-6-4-5-7-21(16)36-22/h4-8,10,12-14,17H,9,11,15H2,1-3H3,(H,28,32)(H,27,29,30)
InChIKeyYRMBDAIMSQTIRG-UHFFFAOYSA-N
XLogP4.47
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide (CID 44525952) is N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide is COc1cc(Nc2nccc(N3CCC(NC(=O)c4cc5ccccc5s4)C3)n2)cc(OC)c1OC.
What is the InChIKey of N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is YRMBDAIMSQTIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4S/c1-33-19-13-18(14-20(34-2)24(19)35-3)29-26-27-10-8-23(30-26)31-11-9-17(15-31)28-25(32)22-12-16-6-4-5-7-21(16)36-22/h4-8,10,12-14,17H,9,11,15H2,1-3H3,(H,28,32)(H,27,29,30).
What are the key properties of N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 505.60 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 44525952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).