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

C27H24N6O3 — CID 44528651

IUPACN-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-pyridin-3-ylacetamide
SMILESCOc1ccc(Nc2ncc3c(-c4cccc(NC(=O)Cc5cccnc5)c4)c[nH]c3n2)cc1OC
InChIInChI=1S/C27H24N6O3/c1-35-23-9-8-20(13-24(23)36-2)32-27-30-16-22-21(15-29-26(22)33-27)18-6-3-7-19(12-18)31-25(34)11-17-5-4-10-28-14-17/h3-10,12-16H,11H2,1-2H3,(H,31,34)(H2,29,30,32,33)
InChIKeyKYLNFURAKZEXSI-UHFFFAOYSA-N
MW480.53 g/mol
LogP4.96
Rot. Bonds8

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

N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-pyridin-3-ylacetamide (PubChem CID 44528651) has the molecular formula C27H24N6O3 and a molecular weight of 480.53 g/mol. Its IUPAC name is N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-pyridin-3-ylacetamide.

Molecular Properties

Compound NameN-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-pyridin-3-ylacetamide
PubChem CID44528651
Molecular FormulaC27H24N6O3
Molecular Weight480.53 g/mol
Exact Mass480.19
IUPAC NameN-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-pyridin-3-ylacetamide
SMILESCOc1ccc(Nc2ncc3c(-c4cccc(NC(=O)Cc5cccnc5)c4)c[nH]c3n2)cc1OC
InChIInChI=1S/C27H24N6O3/c1-35-23-9-8-20(13-24(23)36-2)32-27-30-16-22-21(15-29-26(22)33-27)18-6-3-7-19(12-18)31-25(34)11-17-5-4-10-28-14-17/h3-10,12-16H,11H2,1-2H3,(H,31,34)(H2,29,30,32,33)
InChIKeyKYLNFURAKZEXSI-UHFFFAOYSA-N
XLogP4.96
TPSA114.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-pyridin-3-ylacetamide?
The IUPAC name of N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-pyridin-3-ylacetamide (CID 44528651) is N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-pyridin-3-ylacetamide.
What is the SMILES notation for N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-pyridin-3-ylacetamide?
The canonical SMILES for N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-pyridin-3-ylacetamide is COc1ccc(Nc2ncc3c(-c4cccc(NC(=O)Cc5cccnc5)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]-2-pyridin-3-ylacetamide?
The InChIKey is KYLNFURAKZEXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O3/c1-35-23-9-8-20(13-24(23)36-2)32-27-30-16-22-21(15-29-26(22)33-27)18-6-3-7-19(12-18)31-25(34)11-17-5-4-10-28-14-17/h3-10,12-16H,11H2,1-2H3,(H,31,34)(H2,29,30,32,33).
What are the key properties of N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-pyridin-3-ylacetamide?
N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-pyridin-3-ylacetamide has a molecular weight of 480.53 g/mol, XLogP of 4.96, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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]-2-pyridin-3-ylacetamide is sourced from PubChem (CID 44528651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).