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

C28H24FN5O3 — CID 44528604

IUPACN-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(4-fluorophenyl)acetamide
SMILESCOc1ccc(Nc2ncc3c(-c4cccc(NC(=O)Cc5ccc(F)cc5)c4)c[nH]c3n2)cc1OC
InChIInChI=1S/C28H24FN5O3/c1-36-24-11-10-21(14-25(24)37-2)33-28-31-16-23-22(15-30-27(23)34-28)18-4-3-5-20(13-18)32-26(35)12-17-6-8-19(29)9-7-17/h3-11,13-16H,12H2,1-2H3,(H,32,35)(H2,30,31,33,34)
InChIKeyMKPTUEZULZXTKB-UHFFFAOYSA-N
MW497.53 g/mol
LogP5.71
Rot. Bonds8

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

N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(4-fluorophenyl)acetamide (PubChem CID 44528604) has the molecular formula C28H24FN5O3 and a molecular weight of 497.53 g/mol. Its IUPAC name is N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(4-fluorophenyl)acetamide
PubChem CID44528604
Molecular FormulaC28H24FN5O3
Molecular Weight497.53 g/mol
Exact Mass497.19
IUPAC NameN-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(4-fluorophenyl)acetamide
SMILESCOc1ccc(Nc2ncc3c(-c4cccc(NC(=O)Cc5ccc(F)cc5)c4)c[nH]c3n2)cc1OC
InChIInChI=1S/C28H24FN5O3/c1-36-24-11-10-21(14-25(24)37-2)33-28-31-16-23-22(15-30-27(23)34-28)18-4-3-5-20(13-18)32-26(35)12-17-6-8-19(29)9-7-17/h3-11,13-16H,12H2,1-2H3,(H,32,35)(H2,30,31,33,34)
InChIKeyMKPTUEZULZXTKB-UHFFFAOYSA-N
XLogP5.71
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.53
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-(4-fluorophenyl)acetamide?
The IUPAC name of N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(4-fluorophenyl)acetamide (CID 44528604) is N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(4-fluorophenyl)acetamide is COc1ccc(Nc2ncc3c(-c4cccc(NC(=O)Cc5ccc(F)cc5)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-(4-fluorophenyl)acetamide?
The InChIKey is MKPTUEZULZXTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5O3/c1-36-24-11-10-21(14-25(24)37-2)33-28-31-16-23-22(15-30-27(23)34-28)18-4-3-5-20(13-18)32-26(35)12-17-6-8-19(29)9-7-17/h3-11,13-16H,12H2,1-2H3,(H,32,35)(H2,30,31,33,34).
What are the key properties of N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(4-fluorophenyl)acetamide?
N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 497.53 g/mol, XLogP of 5.71, 8 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]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 44528604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).