N-(1-methylpiperidin-4-yl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide

C28H32N6O4 — CID 11191555

IUPACN-(1-methylpiperidin-4-yl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide
SMILESCOc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NC5CCN(C)CC5)c4)c3n2)cc(OC)c1OC
InChIInChI=1S/C28H32N6O4/c1-33-11-9-20(10-12-33)30-27(35)18-6-5-7-22(14-18)34-13-8-19-17-29-28(32-26(19)34)31-21-15-23(36-2)25(38-4)24(16-21)37-3/h5-8,13-17,20H,9-12H2,1-4H3,(H,30,35)(H,29,31,32)
InChIKeyXXWKLORQIPQDBO-UHFFFAOYSA-N
MW516.60 g/mol
LogP4.01
Rot. Bonds8

About N-(1-methylpiperidin-4-yl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide

N-(1-methylpiperidin-4-yl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide (PubChem CID 11191555) has the molecular formula C28H32N6O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is N-(1-methylpiperidin-4-yl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide.

Molecular Properties

Compound NameN-(1-methylpiperidin-4-yl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide
PubChem CID11191555
Molecular FormulaC28H32N6O4
Molecular Weight516.60 g/mol
Exact Mass516.25
IUPAC NameN-(1-methylpiperidin-4-yl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide
SMILESCOc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NC5CCN(C)CC5)c4)c3n2)cc(OC)c1OC
InChIInChI=1S/C28H32N6O4/c1-33-11-9-20(10-12-33)30-27(35)18-6-5-7-22(14-18)34-13-8-19-17-29-28(32-26(19)34)31-21-15-23(36-2)25(38-4)24(16-21)37-3/h5-8,13-17,20H,9-12H2,1-4H3,(H,30,35)(H,29,31,32)
InChIKeyXXWKLORQIPQDBO-UHFFFAOYSA-N
XLogP4.01
TPSA102.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2-aminoethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide
CID 11465388
methyl 2-[[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]amino]acetate
CID 58973850
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
4-[[7-[3-(cyclopropylsulfonylamino)-4-fluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 153465803
N-cyclohexyl-2-(3,4,5-trimethoxyanilino)pyrimidine-5-carboxamide
CID 109250436
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
N-(3-methoxy-4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidin-2-amine
CID 141245788
N-[3-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
CID 153465913
4-hydroxy-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 110463703
N-[3-(4-methylpiperazin-1-yl)phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 23646635
N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide
CID 166090812

Frequently Asked Questions

What is the IUPAC name of N-(1-methylpiperidin-4-yl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide?
The IUPAC name of N-(1-methylpiperidin-4-yl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide (CID 11191555) is N-(1-methylpiperidin-4-yl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide.
What is the SMILES notation for N-(1-methylpiperidin-4-yl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide?
The canonical SMILES for N-(1-methylpiperidin-4-yl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide is COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NC5CCN(C)CC5)c4)c3n2)cc(OC)c1OC.
What is the InChIKey of N-(1-methylpiperidin-4-yl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide?
The InChIKey is XXWKLORQIPQDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O4/c1-33-11-9-20(10-12-33)30-27(35)18-6-5-7-22(14-18)34-13-8-19-17-29-28(32-26(19)34)31-21-15-23(36-2)25(38-4)24(16-21)37-3/h5-8,13-17,20H,9-12H2,1-4H3,(H,30,35)(H,29,31,32).
What are the key properties of N-(1-methylpiperidin-4-yl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide?
N-(1-methylpiperidin-4-yl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide has a molecular weight of 516.60 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylpiperidin-4-yl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide is sourced from PubChem (CID 11191555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).