[4-[6-amino-5-[(3-fluoro-2-methoxyphenyl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone

C26H29FN4O3 — CID 21110938

IUPAC[4-[6-amino-5-[(3-fluoro-2-methoxyphenyl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
SMILESCOc1c(F)cccc1COc1cc(-c2ccc(C(=O)N3CC(C)NC(C)C3)cc2)cnc1N
InChIInChI=1S/C26H29FN4O3/c1-16-13-31(14-17(2)30-16)26(32)19-9-7-18(8-10-19)21-11-23(25(28)29-12-21)34-15-20-5-4-6-22(27)24(20)33-3/h4-12,16-17,30H,13-15H2,1-3H3,(H2,28,29)
InChIKeyAEHVEIFJNDIFGT-UHFFFAOYSA-N
MW464.54 g/mol
LogP3.88
Rot. Bonds6

About [4-[6-amino-5-[(3-fluoro-2-methoxyphenyl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone

[4-[6-amino-5-[(3-fluoro-2-methoxyphenyl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone (PubChem CID 21110938) has the molecular formula C26H29FN4O3 and a molecular weight of 464.54 g/mol. Its IUPAC name is [4-[6-amino-5-[(3-fluoro-2-methoxyphenyl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[6-amino-5-[(3-fluoro-2-methoxyphenyl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
PubChem CID21110938
Molecular FormulaC26H29FN4O3
Molecular Weight464.54 g/mol
Exact Mass464.22
IUPAC Name[4-[6-amino-5-[(3-fluoro-2-methoxyphenyl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
SMILESCOc1c(F)cccc1COc1cc(-c2ccc(C(=O)N3CC(C)NC(C)C3)cc2)cnc1N
InChIInChI=1S/C26H29FN4O3/c1-16-13-31(14-17(2)30-16)26(32)19-9-7-18(8-10-19)21-11-23(25(28)29-12-21)34-15-20-5-4-6-22(27)24(20)33-3/h4-12,16-17,30H,13-15H2,1-3H3,(H2,28,29)
InChIKeyAEHVEIFJNDIFGT-UHFFFAOYSA-N
XLogP3.88
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone
CID 58886024
[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
[4-[6-amino-5-[1-[2-(fluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
CID 69463506
[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-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]phenyl]-(4-benzylpiperazin-1-yl)methanone
CID 58886211
[4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
CID 21110909
ethyl 3-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-1,2,4-oxadiazole-5-carboxylate
CID 58885948
[4-[6-amino-5-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
CID 58886586
[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-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(pyridin-3-ylmethyl)benzamide
CID 58885993
[4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone
CID 58886440
[4-[6-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S)-3-aminopyrrolidin-1-yl]methanone
CID 58886220

Frequently Asked Questions

What is the IUPAC name of [4-[6-amino-5-[(3-fluoro-2-methoxyphenyl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?
The IUPAC name of [4-[6-amino-5-[(3-fluoro-2-methoxyphenyl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone (CID 21110938) is [4-[6-amino-5-[(3-fluoro-2-methoxyphenyl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[6-amino-5-[(3-fluoro-2-methoxyphenyl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[6-amino-5-[(3-fluoro-2-methoxyphenyl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone is COc1c(F)cccc1COc1cc(-c2ccc(C(=O)N3CC(C)NC(C)C3)cc2)cnc1N.
What is the InChIKey of [4-[6-amino-5-[(3-fluoro-2-methoxyphenyl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?
The InChIKey is AEHVEIFJNDIFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O3/c1-16-13-31(14-17(2)30-16)26(32)19-9-7-18(8-10-19)21-11-23(25(28)29-12-21)34-15-20-5-4-6-22(27)24(20)33-3/h4-12,16-17,30H,13-15H2,1-3H3,(H2,28,29).
What are the key properties of [4-[6-amino-5-[(3-fluoro-2-methoxyphenyl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?
[4-[6-amino-5-[(3-fluoro-2-methoxyphenyl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone has a molecular weight of 464.54 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-amino-5-[(3-fluoro-2-methoxyphenyl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 21110938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).