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

C26H30N6O4 — CID 11443236

IUPACN-[2-(dimethylamino)ethyl]-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide
SMILESCOc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCCN(C)C)c4)c3n2)cc(OC)c1OC
InChIInChI=1S/C26H30N6O4/c1-31(2)12-10-27-25(33)17-7-6-8-20(13-17)32-11-9-18-16-28-26(30-24(18)32)29-19-14-21(34-3)23(36-5)22(15-19)35-4/h6-9,11,13-16H,10,12H2,1-5H3,(H,27,33)(H,28,29,30)
InChIKeyOFIQREIMBNVWKL-UHFFFAOYSA-N
MW490.56 g/mol
LogP3.48
Rot. Bonds10

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

N-[2-(dimethylamino)ethyl]-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide (PubChem CID 11443236) has the molecular formula C26H30N6O4 and a molecular weight of 490.56 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide
PubChem CID11443236
Molecular FormulaC26H30N6O4
Molecular Weight490.56 g/mol
Exact Mass490.23
IUPAC NameN-[2-(dimethylamino)ethyl]-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide
SMILESCOc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCCN(C)C)c4)c3n2)cc(OC)c1OC
InChIInChI=1S/C26H30N6O4/c1-31(2)12-10-27-25(33)17-7-6-8-20(13-17)32-11-9-18-16-28-26(30-24(18)32)29-19-14-21(34-3)23(36-5)22(15-19)35-4/h6-9,11,13-16H,10,12H2,1-5H3,(H,27,33)(H,28,29,30)
InChIKeyOFIQREIMBNVWKL-UHFFFAOYSA-N
XLogP3.48
TPSA102.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide (CID 11443236) is N-[2-(dimethylamino)ethyl]-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide is COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCCN(C)C)c4)c3n2)cc(OC)c1OC.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide?
The InChIKey is OFIQREIMBNVWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O4/c1-31(2)12-10-27-25(33)17-7-6-8-20(13-17)32-11-9-18-16-28-26(30-24(18)32)29-19-14-21(34-3)23(36-5)22(15-19)35-4/h6-9,11,13-16H,10,12H2,1-5H3,(H,27,33)(H,28,29,30).
What are the key properties of N-[2-(dimethylamino)ethyl]-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide?
N-[2-(dimethylamino)ethyl]-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide has a molecular weight of 490.56 g/mol, XLogP of 3.48, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide is sourced from PubChem (CID 11443236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).