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

C27H24N6O3 — CID 44528602

IUPAC4-amino-N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]benzamide
SMILESCOc1ccc(Nc2ncc3c(-c4cccc(NC(=O)c5ccc(N)cc5)c4)c[nH]c3n2)cc1OC
InChIInChI=1S/C27H24N6O3/c1-35-23-11-10-20(13-24(23)36-2)32-27-30-15-22-21(14-29-25(22)33-27)17-4-3-5-19(12-17)31-26(34)16-6-8-18(28)9-7-16/h3-15H,28H2,1-2H3,(H,31,34)(H2,29,30,32,33)
InChIKeyLDHXHMUDYUXBSI-UHFFFAOYSA-N
MW480.53 g/mol
LogP5.22
Rot. Bonds7

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

4-amino-N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]benzamide (PubChem CID 44528602) has the molecular formula C27H24N6O3 and a molecular weight of 480.53 g/mol. Its IUPAC name is 4-amino-N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-amino-N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]benzamide
PubChem CID44528602
Molecular FormulaC27H24N6O3
Molecular Weight480.53 g/mol
Exact Mass480.19
IUPAC Name4-amino-N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]benzamide
SMILESCOc1ccc(Nc2ncc3c(-c4cccc(NC(=O)c5ccc(N)cc5)c4)c[nH]c3n2)cc1OC
InChIInChI=1S/C27H24N6O3/c1-35-23-11-10-20(13-24(23)36-2)32-27-30-15-22-21(14-29-25(22)33-27)17-4-3-5-19(12-17)31-26(34)16-6-8-18(28)9-7-16/h3-15H,28H2,1-2H3,(H,31,34)(H2,29,30,32,33)
InChIKeyLDHXHMUDYUXBSI-UHFFFAOYSA-N
XLogP5.22
TPSA127.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.53
LogP ≤ 55.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]benzamide?
The IUPAC name of 4-amino-N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]benzamide (CID 44528602) is 4-amino-N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]benzamide.
What is the SMILES notation for 4-amino-N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]benzamide?
The canonical SMILES for 4-amino-N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]benzamide is COc1ccc(Nc2ncc3c(-c4cccc(NC(=O)c5ccc(N)cc5)c4)c[nH]c3n2)cc1OC.
What is the InChIKey of 4-amino-N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]benzamide?
The InChIKey is LDHXHMUDYUXBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O3/c1-35-23-11-10-20(13-24(23)36-2)32-27-30-15-22-21(14-29-25(22)33-27)17-4-3-5-19(12-17)31-26(34)16-6-8-18(28)9-7-16/h3-15H,28H2,1-2H3,(H,31,34)(H2,29,30,32,33).
What are the key properties of 4-amino-N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]benzamide?
4-amino-N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]benzamide has a molecular weight of 480.53 g/mol, XLogP of 5.22, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]benzamide is sourced from PubChem (CID 44528602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).