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

C25H25ClF2N4O2 — CID 58886024

IUPAC[4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccc(-c3cnc(N)c(OCc4c(F)ccc(F)c4Cl)c3)cc2)C[C@H](C)N1
InChIInChI=1S/C25H25ClF2N4O2/c1-14-11-32(12-15(2)31-14)25(33)17-5-3-16(4-6-17)18-9-22(24(29)30-10-18)34-13-19-20(27)7-8-21(28)23(19)26/h3-10,14-15,31H,11-13H2,1-2H3,(H2,29,30)/t14-,15+
InChIKeyWIKQKPRCCMAFDF-GASCZTMLSA-N
MW486.95 g/mol
LogP4.66
Rot. Bonds5

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

[4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone (PubChem CID 58886024) has the molecular formula C25H25ClF2N4O2 and a molecular weight of 486.95 g/mol. Its IUPAC name is [4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone
PubChem CID58886024
Molecular FormulaC25H25ClF2N4O2
Molecular Weight486.95 g/mol
Exact Mass486.16
IUPAC Name[4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccc(-c3cnc(N)c(OCc4c(F)ccc(F)c4Cl)c3)cc2)C[C@H](C)N1
InChIInChI=1S/C25H25ClF2N4O2/c1-14-11-32(12-15(2)31-14)25(33)17-5-3-16(4-6-17)18-9-22(24(29)30-10-18)34-13-19-20(27)7-8-21(28)23(19)26/h3-10,14-15,31H,11-13H2,1-2H3,(H2,29,30)/t14-,15+
InChIKeyWIKQKPRCCMAFDF-GASCZTMLSA-N
XLogP4.66
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.95
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
CID 21110909
[4-[6-amino-5-[(3-fluoro-2-methoxyphenyl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
CID 21110938
[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-[(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-[[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
CID 58885811
[4-[6-amino-5-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 91263211
[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-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone
CID 91589682
[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-[(2-chloro-6-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S)-3-aminopyrrolidin-1-yl]methanone
CID 58886220
ethyl 3-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-1,2,4-oxadiazole-5-carboxylate
CID 58885948
4-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(pyridin-3-ylmethyl)benzamide
CID 58885993

Frequently Asked Questions

What is the IUPAC name of [4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone?
The IUPAC name of [4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone (CID 58886024) is [4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone.
What is the SMILES notation for [4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone?
The canonical SMILES for [4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone is C[C@@H]1CN(C(=O)c2ccc(-c3cnc(N)c(OCc4c(F)ccc(F)c4Cl)c3)cc2)C[C@H](C)N1.
What is the InChIKey of [4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone?
The InChIKey is WIKQKPRCCMAFDF-GASCZTMLSA-N. The full InChI is InChI=1S/C25H25ClF2N4O2/c1-14-11-32(12-15(2)31-14)25(33)17-5-3-16(4-6-17)18-9-22(24(29)30-10-18)34-13-19-20(27)7-8-21(28)23(19)26/h3-10,14-15,31H,11-13H2,1-2H3,(H2,29,30)/t14-,15+.
What are the key properties of [4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone?
[4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone has a molecular weight of 486.95 g/mol, XLogP of 4.66, 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-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone is sourced from PubChem (CID 58886024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).