4-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(pyridin-3-ylmethyl)benzamide

C32H34N6O3 — CID 58885993

IUPAC4-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(pyridin-3-ylmethyl)benzamide
SMILESCC1CN(C(=O)c2ccc(-c3cnc(N)c(OCc4ccc(C(=O)NCc5cccnc5)cc4)c3)cc2)CC(C)N1
InChIInChI=1S/C32H34N6O3/c1-21-18-38(19-22(2)37-21)32(40)27-11-9-25(10-12-27)28-14-29(30(33)35-17-28)41-20-23-5-7-26(8-6-23)31(39)36-16-24-4-3-13-34-15-24/h3-15,17,21-22,37H,16,18-20H2,1-2H3,(H2,33,35)(H,36,39)
InChIKeyGCGNRTMDRUCAFX-UHFFFAOYSA-N
MW550.66 g/mol
LogP4.06
Rot. Bonds8

About 4-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(pyridin-3-ylmethyl)benzamide

4-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 58885993) has the molecular formula C32H34N6O3 and a molecular weight of 550.66 g/mol. Its IUPAC name is 4-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(pyridin-3-ylmethyl)benzamide
PubChem CID58885993
Molecular FormulaC32H34N6O3
Molecular Weight550.66 g/mol
Exact Mass550.27
IUPAC Name4-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(pyridin-3-ylmethyl)benzamide
SMILESCC1CN(C(=O)c2ccc(-c3cnc(N)c(OCc4ccc(C(=O)NCc5cccnc5)cc4)c3)cc2)CC(C)N1
InChIInChI=1S/C32H34N6O3/c1-21-18-38(19-22(2)37-21)32(40)27-11-9-25(10-12-27)28-14-29(30(33)35-17-28)41-20-23-5-7-26(8-6-23)31(39)36-16-24-4-3-13-34-15-24/h3-15,17,21-22,37H,16,18-20H2,1-2H3,(H2,33,35)(H,36,39)
InChIKeyGCGNRTMDRUCAFX-UHFFFAOYSA-N
XLogP4.06
TPSA122.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.66
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}

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Related Compounds

4-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(pyridin-3-ylmethyl)benzamide
CID 58886588
[4-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]phenyl]-(4-benzylpiperazin-1-yl)methanone
CID 58886211
[4-[6-amino-5-[(2,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
CID 58886000
3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(pyridin-4-ylmethyl)benzamide
CID 58886629
[4-[6-amino-5-[[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
CID 58885811
4-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(2-pyridin-2-ylethyl)benzamide
CID 58885965
N-(pyridin-3-ylmethyl)-4-(pyrrolidine-1-carbonyl)benzamide
CID 109044237
4-[(2-bromophenoxy)methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 2193327
[4-[6-amino-5-[1-(3,6-dichloro-2-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone
CID 58688121
4-phenyl-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]benzamide
CID 46476162
4-(aminomethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 28545926
[(3R,5S)-3,5-dimethylpiperazin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 124590225

Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 4-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(pyridin-3-ylmethyl)benzamide (CID 58885993) is 4-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 4-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 4-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(pyridin-3-ylmethyl)benzamide is CC1CN(C(=O)c2ccc(-c3cnc(N)c(OCc4ccc(C(=O)NCc5cccnc5)cc4)c3)cc2)CC(C)N1.
What is the InChIKey of 4-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is GCGNRTMDRUCAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O3/c1-21-18-38(19-22(2)37-21)32(40)27-11-9-25(10-12-27)28-14-29(30(33)35-17-28)41-20-23-5-7-26(8-6-23)31(39)36-16-24-4-3-13-34-15-24/h3-15,17,21-22,37H,16,18-20H2,1-2H3,(H2,33,35)(H,36,39).
What are the key properties of 4-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(pyridin-3-ylmethyl)benzamide?
4-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 550.66 g/mol, XLogP of 4.06, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 58885993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).