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

C23H23N5O4 — CID 11419098

IUPACN-methyl-2-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide
SMILESCNC(=O)c1ccccc1-n1ccc2cnc(Nc3cc(OC)c(OC)c(OC)c3)nc21
InChIInChI=1S/C23H23N5O4/c1-24-22(29)16-7-5-6-8-17(16)28-10-9-14-13-25-23(27-21(14)28)26-15-11-18(30-2)20(32-4)19(12-15)31-3/h5-13H,1-4H3,(H,24,29)(H,25,26,27)
InChIKeyKWGCEVMOYJHJRB-UHFFFAOYSA-N
MW433.47 g/mol
LogP3.55
Rot. Bonds7

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

N-methyl-2-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide (PubChem CID 11419098) has the molecular formula C23H23N5O4 and a molecular weight of 433.47 g/mol. Its IUPAC name is N-methyl-2-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide.

Molecular Properties

Compound NameN-methyl-2-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide
PubChem CID11419098
Molecular FormulaC23H23N5O4
Molecular Weight433.47 g/mol
Exact Mass433.18
IUPAC NameN-methyl-2-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide
SMILESCNC(=O)c1ccccc1-n1ccc2cnc(Nc3cc(OC)c(OC)c(OC)c3)nc21
InChIInChI=1S/C23H23N5O4/c1-24-22(29)16-7-5-6-8-17(16)28-10-9-14-13-25-23(27-21(14)28)26-15-11-18(30-2)20(32-4)19(12-15)31-3/h5-13H,1-4H3,(H,24,29)(H,25,26,27)
InChIKeyKWGCEVMOYJHJRB-UHFFFAOYSA-N
XLogP3.55
TPSA99.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide?
The IUPAC name of N-methyl-2-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide (CID 11419098) is N-methyl-2-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide.
What is the SMILES notation for N-methyl-2-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide?
The canonical SMILES for N-methyl-2-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide is CNC(=O)c1ccccc1-n1ccc2cnc(Nc3cc(OC)c(OC)c(OC)c3)nc21.
What is the InChIKey of N-methyl-2-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide?
The InChIKey is KWGCEVMOYJHJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4/c1-24-22(29)16-7-5-6-8-17(16)28-10-9-14-13-25-23(27-21(14)28)26-15-11-18(30-2)20(32-4)19(12-15)31-3/h5-13H,1-4H3,(H,24,29)(H,25,26,27).
What are the key properties of N-methyl-2-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide?
N-methyl-2-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide has a molecular weight of 433.47 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide is sourced from PubChem (CID 11419098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).