N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]benzamide

C27H23N5O3 — CID 44528601

IUPACN-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]benzamide
SMILESCOc1ccc(Nc2ncc3c(-c4cccc(NC(=O)c5ccccc5)c4)c[nH]c3n2)cc1OC
InChIInChI=1S/C27H23N5O3/c1-34-23-12-11-20(14-24(23)35-2)31-27-29-16-22-21(15-28-25(22)32-27)18-9-6-10-19(13-18)30-26(33)17-7-4-3-5-8-17/h3-16H,1-2H3,(H,30,33)(H2,28,29,31,32)
InChIKeyOXOAGVWBYFGROZ-UHFFFAOYSA-N
MW465.51 g/mol
LogP5.64
Rot. Bonds7

About N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]benzamide

N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]benzamide (PubChem CID 44528601) has the molecular formula C27H23N5O3 and a molecular weight of 465.51 g/mol. Its IUPAC name is N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]benzamide
PubChem CID44528601
Molecular FormulaC27H23N5O3
Molecular Weight465.51 g/mol
Exact Mass465.18
IUPAC NameN-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]benzamide
SMILESCOc1ccc(Nc2ncc3c(-c4cccc(NC(=O)c5ccccc5)c4)c[nH]c3n2)cc1OC
InChIInChI=1S/C27H23N5O3/c1-34-23-12-11-20(14-24(23)35-2)31-27-29-16-22-21(15-28-25(22)32-27)18-9-6-10-19(13-18)30-26(33)17-7-4-3-5-8-17/h3-16H,1-2H3,(H,30,33)(H2,28,29,31,32)
InChIKeyOXOAGVWBYFGROZ-UHFFFAOYSA-N
XLogP5.64
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.51
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]benzamide?
The IUPAC name of N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]benzamide (CID 44528601) is N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]benzamide.
What is the SMILES notation for N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]benzamide?
The canonical SMILES for N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]benzamide is COc1ccc(Nc2ncc3c(-c4cccc(NC(=O)c5ccccc5)c4)c[nH]c3n2)cc1OC.
What is the InChIKey of N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]benzamide?
The InChIKey is OXOAGVWBYFGROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O3/c1-34-23-12-11-20(14-24(23)35-2)31-27-29-16-22-21(15-28-25(22)32-27)18-9-6-10-19(13-18)30-26(33)17-7-4-3-5-8-17/h3-16H,1-2H3,(H,30,33)(H2,28,29,31,32).
What are the key properties of N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]benzamide?
N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]benzamide has a molecular weight of 465.51 g/mol, XLogP of 5.64, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]benzamide is sourced from PubChem (CID 44528601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).