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

C27H26F2N6O3 — CID 166892828

IUPACN-(3-acetamidocyclobutyl)-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide
SMILESCOc1ccc(-c2cnc3c(Nc4ccc(C(=O)NC5CC(NC(C)=O)C5)c(C)c4)nccn23)c(F)c1F
InChIInChI=1S/C27H26F2N6O3/c1-14-10-16(4-5-19(14)27(37)34-18-11-17(12-18)32-15(2)36)33-25-26-31-13-21(35(26)9-8-30-25)20-6-7-22(38-3)24(29)23(20)28/h4-10,13,17-18H,11-12H2,1-3H3,(H,30,33)(H,32,36)(H,34,37)
InChIKeyNUXOTGFHWHKZSN-UHFFFAOYSA-N
MW520.54 g/mol
LogP4.13
Rot. Bonds7

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

N-(3-acetamidocyclobutyl)-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide (PubChem CID 166892828) has the molecular formula C27H26F2N6O3 and a molecular weight of 520.54 g/mol. Its IUPAC name is N-(3-acetamidocyclobutyl)-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide.

Molecular Properties

Compound NameN-(3-acetamidocyclobutyl)-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide
PubChem CID166892828
Molecular FormulaC27H26F2N6O3
Molecular Weight520.54 g/mol
Exact Mass520.20
IUPAC NameN-(3-acetamidocyclobutyl)-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide
SMILESCOc1ccc(-c2cnc3c(Nc4ccc(C(=O)NC5CC(NC(C)=O)C5)c(C)c4)nccn23)c(F)c1F
InChIInChI=1S/C27H26F2N6O3/c1-14-10-16(4-5-19(14)27(37)34-18-11-17(12-18)32-15(2)36)33-25-26-31-13-21(35(26)9-8-30-25)20-6-7-22(38-3)24(29)23(20)28/h4-10,13,17-18H,11-12H2,1-3H3,(H,30,33)(H,32,36)(H,34,37)
InChIKeyNUXOTGFHWHKZSN-UHFFFAOYSA-N
XLogP4.13
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.54
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-[3-(ethylamino)cyclobutyl]benzamide
CID 162384591
N-(2-aminoethyl)-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide
CID 167318488
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-[3-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]piperidin-1-yl]-2-oxoethyl]-dimethylazanium
CID 162384556
N-(7-aminoheptyl)-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide;hydrochloride
CID 166579740
(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
N-[(5S)-5-aminohexyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide
CID 166593418
N-(2-aminocyclopropyl)-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
CID 166586233
[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methanone
CID 162384548
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
[(1R,2S,5S)-3-azabicyclo[3.1.0]hexan-2-yl]-[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]methanone
CID 156782118
1-[4-[4-[[3-(2-chloro-3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]ethanone
CID 147209348

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidocyclobutyl)-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide?
The IUPAC name of N-(3-acetamidocyclobutyl)-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide (CID 166892828) is N-(3-acetamidocyclobutyl)-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide.
What is the SMILES notation for N-(3-acetamidocyclobutyl)-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide?
The canonical SMILES for N-(3-acetamidocyclobutyl)-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide is COc1ccc(-c2cnc3c(Nc4ccc(C(=O)NC5CC(NC(C)=O)C5)c(C)c4)nccn23)c(F)c1F.
What is the InChIKey of N-(3-acetamidocyclobutyl)-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide?
The InChIKey is NUXOTGFHWHKZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N6O3/c1-14-10-16(4-5-19(14)27(37)34-18-11-17(12-18)32-15(2)36)33-25-26-31-13-21(35(26)9-8-30-25)20-6-7-22(38-3)24(29)23(20)28/h4-10,13,17-18H,11-12H2,1-3H3,(H,30,33)(H,32,36)(H,34,37).
What are the key properties of N-(3-acetamidocyclobutyl)-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide?
N-(3-acetamidocyclobutyl)-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide has a molecular weight of 520.54 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidocyclobutyl)-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide is sourced from PubChem (CID 166892828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).