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

C24H26N6O4 — CID 11465388

IUPACN-(2-aminoethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide
SMILESCOc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCCN)c4)c3n2)cc(OC)c1OC
InChIInChI=1S/C24H26N6O4/c1-32-19-12-17(13-20(33-2)21(19)34-3)28-24-27-14-16-7-10-30(22(16)29-24)18-6-4-5-15(11-18)23(31)26-9-8-25/h4-7,10-14H,8-9,25H2,1-3H3,(H,26,31)(H,27,28,29)
InChIKeyVPXOKNAMQOWRGX-UHFFFAOYSA-N
MW462.51 g/mol
LogP2.88
Rot. Bonds9

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

N-(2-aminoethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide (PubChem CID 11465388) has the molecular formula C24H26N6O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is N-(2-aminoethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide
PubChem CID11465388
Molecular FormulaC24H26N6O4
Molecular Weight462.51 g/mol
Exact Mass462.20
IUPAC NameN-(2-aminoethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide
SMILESCOc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCCN)c4)c3n2)cc(OC)c1OC
InChIInChI=1S/C24H26N6O4/c1-32-19-12-17(13-20(33-2)21(19)34-3)28-24-27-14-16-7-10-30(22(16)29-24)18-6-4-5-15(11-18)23(31)26-9-8-25/h4-7,10-14H,8-9,25H2,1-3H3,(H,26,31)(H,27,28,29)
InChIKeyVPXOKNAMQOWRGX-UHFFFAOYSA-N
XLogP2.88
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 2-[[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]amino]acetate
CID 58973850
N-(1-methylpiperidin-4-yl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide
CID 11191555
2-amino-5-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid
CID 11293467
methyl 4-oxo-6-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]hexanoate
CID 123936483
7-[3-(2-aminoprop-2-enyl)phenyl]-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;ethane;propan-1-ol
CID 143094942
7-(6-chloro-3-pyridinyl)-N-(5-methoxy-2-methylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-[4-(dimethylamino)butyl]-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide;N-(2-ethylphenyl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;7-[(2-methoxyphenyl)methyl]-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 162042232
N-(3-methoxy-4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidin-2-amine
CID 141245788
N-[2-(dimethylamino)ethyl]-3-[5-(3,4,5-trimethoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide
CID 59662251
N-(2-aminoethyl)-3-[5-(3,3-difluoro-5-formamidopentyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide
CID 156810943
N-(2-aminoethyl)-3-methoxy-4-methylbenzamide
CID 18071038
CID 156831484
CID 156831484
N-[3-[(3,4,5-trimethoxybenzoyl)amino]propyl]pyridine-3-carboxamide
CID 108926572

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide?
The IUPAC name of N-(2-aminoethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide (CID 11465388) is N-(2-aminoethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide.
What is the SMILES notation for N-(2-aminoethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide?
The canonical SMILES for N-(2-aminoethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide is COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCCN)c4)c3n2)cc(OC)c1OC.
What is the InChIKey of N-(2-aminoethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide?
The InChIKey is VPXOKNAMQOWRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O4/c1-32-19-12-17(13-20(33-2)21(19)34-3)28-24-27-14-16-7-10-30(22(16)29-24)18-6-4-5-15(11-18)23(31)26-9-8-25/h4-7,10-14H,8-9,25H2,1-3H3,(H,26,31)(H,27,28,29).
What are the key properties of N-(2-aminoethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide?
N-(2-aminoethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide has a molecular weight of 462.51 g/mol, XLogP of 2.88, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide is sourced from PubChem (CID 11465388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).