N-(2-acetamidoethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide

C26H28N6O5 — CID 11352629

IUPACN-(2-acetamidoethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide
SMILESCOc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCCNC(C)=O)c4)c3n2)cc(OC)c1OC
InChIInChI=1S/C26H28N6O5/c1-16(33)27-9-10-28-25(34)17-6-5-7-20(12-17)32-11-8-18-15-29-26(31-24(18)32)30-19-13-21(35-2)23(37-4)22(14-19)36-3/h5-8,11-15H,9-10H2,1-4H3,(H,27,33)(H,28,34)(H,29,30,31)
InChIKeyXHUHVFCLDIPMCH-UHFFFAOYSA-N
MW504.55 g/mol
LogP3.06
Rot. Bonds10

About N-(2-acetamidoethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide

N-(2-acetamidoethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide (PubChem CID 11352629) has the molecular formula C26H28N6O5 and a molecular weight of 504.55 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide
PubChem CID11352629
Molecular FormulaC26H28N6O5
Molecular Weight504.55 g/mol
Exact Mass504.21
IUPAC NameN-(2-acetamidoethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide
SMILESCOc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCCNC(C)=O)c4)c3n2)cc(OC)c1OC
InChIInChI=1S/C26H28N6O5/c1-16(33)27-9-10-28-25(34)17-6-5-7-20(12-17)32-11-8-18-15-29-26(31-24(18)32)30-19-13-21(35-2)23(37-4)22(14-19)36-3/h5-8,11-15H,9-10H2,1-4H3,(H,27,33)(H,28,34)(H,29,30,31)
InChIKeyXHUHVFCLDIPMCH-UHFFFAOYSA-N
XLogP3.06
TPSA128.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-acetamidoethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide?
The IUPAC name of N-(2-acetamidoethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide (CID 11352629) is N-(2-acetamidoethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide.
What is the SMILES notation for N-(2-acetamidoethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide?
The canonical SMILES for N-(2-acetamidoethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide is COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCCNC(C)=O)c4)c3n2)cc(OC)c1OC.
What is the InChIKey of N-(2-acetamidoethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide?
The InChIKey is XHUHVFCLDIPMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O5/c1-16(33)27-9-10-28-25(34)17-6-5-7-20(12-17)32-11-8-18-15-29-26(31-24(18)32)30-19-13-21(35-2)23(37-4)22(14-19)36-3/h5-8,11-15H,9-10H2,1-4H3,(H,27,33)(H,28,34)(H,29,30,31).
What are the key properties of N-(2-acetamidoethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide?
N-(2-acetamidoethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide has a molecular weight of 504.55 g/mol, XLogP of 3.06, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide is sourced from PubChem (CID 11352629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).