N-[3-(dimethylamino)propyl]-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide

C27H32N6O4 — CID 11397993

IUPACN-[3-(dimethylamino)propyl]-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide
SMILESCOc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCCCN(C)C)c4)c3n2)cc(OC)c1OC
InChIInChI=1S/C27H32N6O4/c1-32(2)12-7-11-28-26(34)18-8-6-9-21(14-18)33-13-10-19-17-29-27(31-25(19)33)30-20-15-22(35-3)24(37-5)23(16-20)36-4/h6,8-10,13-17H,7,11-12H2,1-5H3,(H,28,34)(H,29,30,31)
InChIKeyJOERGFNRNZMWQP-UHFFFAOYSA-N
MW504.59 g/mol
LogP3.87
Rot. Bonds11

About N-[3-(dimethylamino)propyl]-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide

N-[3-(dimethylamino)propyl]-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide (PubChem CID 11397993) has the molecular formula C27H32N6O4 and a molecular weight of 504.59 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide
PubChem CID11397993
Molecular FormulaC27H32N6O4
Molecular Weight504.59 g/mol
Exact Mass504.25
IUPAC NameN-[3-(dimethylamino)propyl]-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide
SMILESCOc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCCCN(C)C)c4)c3n2)cc(OC)c1OC
InChIInChI=1S/C27H32N6O4/c1-32(2)12-7-11-28-26(34)18-8-6-9-21(14-18)33-13-10-19-17-29-27(31-25(19)33)30-20-15-22(35-3)24(37-5)23(16-20)36-4/h6,8-10,13-17H,7,11-12H2,1-5H3,(H,28,34)(H,29,30,31)
InChIKeyJOERGFNRNZMWQP-UHFFFAOYSA-N
XLogP3.87
TPSA102.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide (CID 11397993) is N-[3-(dimethylamino)propyl]-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide is COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCCCN(C)C)c4)c3n2)cc(OC)c1OC.
What is the InChIKey of N-[3-(dimethylamino)propyl]-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide?
The InChIKey is JOERGFNRNZMWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O4/c1-32(2)12-7-11-28-26(34)18-8-6-9-21(14-18)33-13-10-19-17-29-27(31-25(19)33)30-20-15-22(35-3)24(37-5)23(16-20)36-4/h6,8-10,13-17H,7,11-12H2,1-5H3,(H,28,34)(H,29,30,31).
What are the key properties of N-[3-(dimethylamino)propyl]-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide?
N-[3-(dimethylamino)propyl]-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide has a molecular weight of 504.59 g/mol, XLogP of 3.87, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide is sourced from PubChem (CID 11397993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).