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

C28H25N5O4 — CID 44528599

IUPACN-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(3-hydroxyphenyl)acetamide
SMILESCOc1ccc(Nc2ncc3c(-c4cccc(NC(=O)Cc5cccc(O)c5)c4)c[nH]c3n2)cc1OC
InChIInChI=1S/C28H25N5O4/c1-36-24-10-9-20(14-25(24)37-2)32-28-30-16-23-22(15-29-27(23)33-28)18-6-4-7-19(13-18)31-26(35)12-17-5-3-8-21(34)11-17/h3-11,13-16,34H,12H2,1-2H3,(H,31,35)(H2,29,30,32,33)
InChIKeyDNHYGGSDCRRLLQ-UHFFFAOYSA-N
MW495.54 g/mol
LogP5.27
Rot. Bonds8

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

N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(3-hydroxyphenyl)acetamide (PubChem CID 44528599) has the molecular formula C28H25N5O4 and a molecular weight of 495.54 g/mol. Its IUPAC name is N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(3-hydroxyphenyl)acetamide.

Molecular Properties

Compound NameN-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(3-hydroxyphenyl)acetamide
PubChem CID44528599
Molecular FormulaC28H25N5O4
Molecular Weight495.54 g/mol
Exact Mass495.19
IUPAC NameN-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(3-hydroxyphenyl)acetamide
SMILESCOc1ccc(Nc2ncc3c(-c4cccc(NC(=O)Cc5cccc(O)c5)c4)c[nH]c3n2)cc1OC
InChIInChI=1S/C28H25N5O4/c1-36-24-10-9-20(14-25(24)37-2)32-28-30-16-23-22(15-29-27(23)33-28)18-6-4-7-19(13-18)31-26(35)12-17-5-3-8-21(34)11-17/h3-11,13-16,34H,12H2,1-2H3,(H,31,35)(H2,29,30,32,33)
InChIKeyDNHYGGSDCRRLLQ-UHFFFAOYSA-N
XLogP5.27
TPSA121.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.54
LogP ≤ 55.27
H-Bond Donors ≤ 54
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-(3-hydroxyphenyl)acetamide?
The IUPAC name of N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(3-hydroxyphenyl)acetamide (CID 44528599) is N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(3-hydroxyphenyl)acetamide.
What is the SMILES notation for N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(3-hydroxyphenyl)acetamide?
The canonical SMILES for N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(3-hydroxyphenyl)acetamide is COc1ccc(Nc2ncc3c(-c4cccc(NC(=O)Cc5cccc(O)c5)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-(3-hydroxyphenyl)acetamide?
The InChIKey is DNHYGGSDCRRLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O4/c1-36-24-10-9-20(14-25(24)37-2)32-28-30-16-23-22(15-29-27(23)33-28)18-6-4-7-19(13-18)31-26(35)12-17-5-3-8-21(34)11-17/h3-11,13-16,34H,12H2,1-2H3,(H,31,35)(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-(3-hydroxyphenyl)acetamide?
N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(3-hydroxyphenyl)acetamide has a molecular weight of 495.54 g/mol, XLogP of 5.27, 8 rotatable bonds, 4 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-(3-hydroxyphenyl)acetamide is sourced from PubChem (CID 44528599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).