2-amino-1-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-3-methylbutan-1-one

C30H33F2N7O3 — CID 154943521

IUPAC2-amino-1-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCc1cc(Nc2nccn3c(-c4ccc(OC(F)F)cc4)cnc23)ccc1C(=O)N1CCN(C(=O)C(N)C(C)C)CC1
InChIInChI=1S/C30H33F2N7O3/c1-18(2)25(33)29(41)38-14-12-37(13-15-38)28(40)23-9-6-21(16-19(23)3)36-26-27-35-17-24(39(27)11-10-34-26)20-4-7-22(8-5-20)42-30(31)32/h4-11,16-18,25,30H,12-15,33H2,1-3H3,(H,34,36)
InChIKeyQBUYYYPLVLMEKM-UHFFFAOYSA-N
MW577.64 g/mol
LogP4.32
Rot. Bonds8

About 2-amino-1-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-3-methylbutan-1-one

2-amino-1-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-3-methylbutan-1-one (PubChem CID 154943521) has the molecular formula C30H33F2N7O3 and a molecular weight of 577.64 g/mol. Its IUPAC name is 2-amino-1-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name2-amino-1-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-3-methylbutan-1-one
PubChem CID154943521
Molecular FormulaC30H33F2N7O3
Molecular Weight577.64 g/mol
Exact Mass577.26
IUPAC Name2-amino-1-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCc1cc(Nc2nccn3c(-c4ccc(OC(F)F)cc4)cnc23)ccc1C(=O)N1CCN(C(=O)C(N)C(C)C)CC1
InChIInChI=1S/C30H33F2N7O3/c1-18(2)25(33)29(41)38-14-12-37(13-15-38)28(40)23-9-6-21(16-19(23)3)36-26-27-35-17-24(39(27)11-10-34-26)20-4-7-22(8-5-20)42-30(31)32/h4-11,16-18,25,30H,12-15,33H2,1-3H3,(H,34,36)
InChIKeyQBUYYYPLVLMEKM-UHFFFAOYSA-N
XLogP4.32
TPSA118.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.64
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-amino-1-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-3-methylbutan-1-one with MolForge

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Related Compounds

3-amino-4-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-4-oxobutanamide
CID 154943540
4-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazine-1-carbonyl]benzoic acid
CID 150447252
[(4S)-4-amino-5-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-5-oxopentyl]urea
CID 154943461
[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-[4-(methylamino)piperidin-1-yl]methanone
CID 150787408
[2-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-2-oxoethyl]-dimethylazanium
CID 162384657
2-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 151893338
[4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-(4-methylpiperazin-1-yl)methanone
CID 154943656
1-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-N-methyl-N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]piperidine-4-carboxamide
CID 154943658
[1-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-3-hydroxypiperidin-4-yl]-piperazin-1-ylmethanone
CID 154943479
N-[2-(2-aminoethoxy)ethyl]-4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide;hydrochloride
CID 162384534
4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-[2-(4-hydroxypiperidin-1-yl)ethoxy]ethyl]-2-methylbenzamide
CID 154943771
tert-butyl N-[2-[2-[[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]ethoxy]ethyl]carbamate
CID 162384897

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 2-amino-1-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-3-methylbutan-1-one (CID 154943521) is 2-amino-1-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 2-amino-1-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 2-amino-1-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-3-methylbutan-1-one is Cc1cc(Nc2nccn3c(-c4ccc(OC(F)F)cc4)cnc23)ccc1C(=O)N1CCN(C(=O)C(N)C(C)C)CC1.
What is the InChIKey of 2-amino-1-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is QBUYYYPLVLMEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N7O3/c1-18(2)25(33)29(41)38-14-12-37(13-15-38)28(40)23-9-6-21(16-19(23)3)36-26-27-35-17-24(39(27)11-10-34-26)20-4-7-22(8-5-20)42-30(31)32/h4-11,16-18,25,30H,12-15,33H2,1-3H3,(H,34,36).
What are the key properties of 2-amino-1-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-3-methylbutan-1-one?
2-amino-1-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 577.64 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 154943521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).