[4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone

C26H27ClF2N4O2 — CID 21110909

IUPAC[4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)c2ccc(-c3cnc(N)c(OC(C)c4c(F)ccc(F)c4Cl)c3)cc2)CC(C)N1
InChIInChI=1S/C26H27ClF2N4O2/c1-14-12-33(13-15(2)32-14)26(34)18-6-4-17(5-7-18)19-10-22(25(30)31-11-19)35-16(3)23-20(28)8-9-21(29)24(23)27/h4-11,14-16,32H,12-13H2,1-3H3,(H2,30,31)
InChIKeyZNEJCLADWQQWCE-UHFFFAOYSA-N
MW500.98 g/mol
LogP5.22
Rot. Bonds5

About [4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone

[4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone (PubChem CID 21110909) has the molecular formula C26H27ClF2N4O2 and a molecular weight of 500.98 g/mol. Its IUPAC name is [4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
PubChem CID21110909
Molecular FormulaC26H27ClF2N4O2
Molecular Weight500.98 g/mol
Exact Mass500.18
IUPAC Name[4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)c2ccc(-c3cnc(N)c(OC(C)c4c(F)ccc(F)c4Cl)c3)cc2)CC(C)N1
InChIInChI=1S/C26H27ClF2N4O2/c1-14-12-33(13-15(2)32-14)26(34)18-6-4-17(5-7-18)19-10-22(25(30)31-11-19)35-16(3)23-20(28)8-9-21(29)24(23)27/h4-11,14-16,32H,12-13H2,1-3H3,(H2,30,31)
InChIKeyZNEJCLADWQQWCE-UHFFFAOYSA-N
XLogP5.22
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.98
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[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-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 21110910
[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-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-pyrrolidin-1-ylmethanone
CID 21110887
[4-[6-amino-5-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 58885884
[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-[1-[2-(fluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
CID 69463506
1-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzoyl]piperidine-3-carboxamide
CID 58837263
[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 58886040
4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(azetidin-3-yl)benzamide
CID 21110873
[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-but-3-ynylpiperazin-1-yl)methanone
CID 58886212
[4-[6-amino-5-[(3-fluoro-2-methoxyphenyl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
CID 21110938

Frequently Asked Questions

What is the IUPAC name of [4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?
The IUPAC name of [4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone (CID 21110909) is [4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone is CC1CN(C(=O)c2ccc(-c3cnc(N)c(OC(C)c4c(F)ccc(F)c4Cl)c3)cc2)CC(C)N1.
What is the InChIKey of [4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?
The InChIKey is ZNEJCLADWQQWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF2N4O2/c1-14-12-33(13-15(2)32-14)26(34)18-6-4-17(5-7-18)19-10-22(25(30)31-11-19)35-16(3)23-20(28)8-9-21(29)24(23)27/h4-11,14-16,32H,12-13H2,1-3H3,(H2,30,31).
What are the key properties of [4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?
[4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone has a molecular weight of 500.98 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 21110909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).