N-(7-aminoheptyl)-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide;hydrochloride

C28H33ClF2N6O2 — CID 166579740

IUPACN-(7-aminoheptyl)-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide;hydrochloride
SMILESCOc1ccc(-c2cnc3c(Nc4ccc(C(=O)NCCCCCCCN)c(C)c4)nccn23)c(F)c1F.Cl
InChIInChI=1S/C28H32F2N6O2.ClH/c1-18-16-19(8-9-20(18)28(37)33-13-7-5-3-4-6-12-31)35-26-27-34-17-22(36(27)15-14-32-26)21-10-11-23(38-2)25(30)24(21)29;/h8-11,14-17H,3-7,12-13,31H2,1-2H3,(H,32,35)(H,33,37);1H
InChIKeyGMKRUSOTLJZGRE-UHFFFAOYSA-N
MW559.06 g/mol
LogP5.80
Rot. Bonds12

About N-(7-aminoheptyl)-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide;hydrochloride

N-(7-aminoheptyl)-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide;hydrochloride (PubChem CID 166579740) has the molecular formula C28H33ClF2N6O2 and a molecular weight of 559.06 g/mol. Its IUPAC name is N-(7-aminoheptyl)-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-(7-aminoheptyl)-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide;hydrochloride
PubChem CID166579740
Molecular FormulaC28H33ClF2N6O2
Molecular Weight559.06 g/mol
Exact Mass558.23
IUPAC NameN-(7-aminoheptyl)-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide;hydrochloride
SMILESCOc1ccc(-c2cnc3c(Nc4ccc(C(=O)NCCCCCCCN)c(C)c4)nccn23)c(F)c1F.Cl
InChIInChI=1S/C28H32F2N6O2.ClH/c1-18-16-19(8-9-20(18)28(37)33-13-7-5-3-4-6-12-31)35-26-27-34-17-22(36(27)15-14-32-26)21-10-11-23(38-2)25(30)24(21)29;/h8-11,14-17H,3-7,12-13,31H2,1-2H3,(H,32,35)(H,33,37);1H
InChIKeyGMKRUSOTLJZGRE-UHFFFAOYSA-N
XLogP5.80
TPSA106.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.06
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide
CID 167318488
N-[(5S)-5-aminohexyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide
CID 166593418
N-[3-[(2-aminoacetyl)amino]propyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
CID 150483916
N-[(5S)-5-amino-6-hydroxyhexyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
CID 175843668
N-(3-acetamidocyclobutyl)-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide
CID 166892828
N-[3-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]propyl]-4-hydroxy-4-methylpyrrolidine-2-carboxamide
CID 166579757
4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-(4-oxobutyl)benzamide
CID 154951394
(2S,4R)-N-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 156780651
4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoic acid;methyl 4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoate
CID 175887967
2-chloro-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-[3-[2-hydroxyethyl(methyl)amino]propyl]benzamide
CID 166893118
2-ethyl-4-[[3-(3-fluoro-4-methoxy-2-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-(6-oxohexyl)benzamide
CID 154961604
N-(1-amino-2-methylpropan-2-yl)-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide;hydrochloride
CID 166593330

Frequently Asked Questions

What is the IUPAC name of N-(7-aminoheptyl)-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide;hydrochloride?
The IUPAC name of N-(7-aminoheptyl)-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide;hydrochloride (CID 166579740) is N-(7-aminoheptyl)-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide;hydrochloride.
What is the SMILES notation for N-(7-aminoheptyl)-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide;hydrochloride?
The canonical SMILES for N-(7-aminoheptyl)-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide;hydrochloride is COc1ccc(-c2cnc3c(Nc4ccc(C(=O)NCCCCCCCN)c(C)c4)nccn23)c(F)c1F.Cl.
What is the InChIKey of N-(7-aminoheptyl)-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide;hydrochloride?
The InChIKey is GMKRUSOTLJZGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N6O2.ClH/c1-18-16-19(8-9-20(18)28(37)33-13-7-5-3-4-6-12-31)35-26-27-34-17-22(36(27)15-14-32-26)21-10-11-23(38-2)25(30)24(21)29;/h8-11,14-17H,3-7,12-13,31H2,1-2H3,(H,32,35)(H,33,37);1H.
What are the key properties of N-(7-aminoheptyl)-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide;hydrochloride?
N-(7-aminoheptyl)-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide;hydrochloride has a molecular weight of 559.06 g/mol, XLogP of 5.80, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-aminoheptyl)-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide;hydrochloride is sourced from PubChem (CID 166579740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).