N-[[4-[8-amino-1-(7-ethynyl-4-fluoro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide;4-[8-amino-1-(7-methyl-1-benzofuran-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N,N-dimethylpiperidine-1-carboxamide

C48H51FN12O3 — CID 91541316

IUPACN-[[4-[8-amino-1-(7-ethynyl-4-fluoro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide;4-[8-amino-1-(7-methyl-1-benzofuran-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N,N-dimethylpiperidine-1-carboxamide
SMILESC#Cc1ccc(F)c2cc(-c3nc(C4CCC(CNC(C)=O)CC4)n4ccnc(N)c34)[nH]c12.Cc1cccc2cc(-c3nc(C4CCN(C(=O)N(C)C)CC4)n4ccnc(N)c34)oc12
InChIInChI=1S/C25H25FN6O.C23H26N6O2/c1-3-16-8-9-19(26)18-12-20(30-21(16)18)22-23-24(27)28-10-11-32(23)25(31-22)17-6-4-15(5-7-17)13-29-14(2)33;1-14-5-4-6-16-13-17(31-20(14)16)18-19-21(24)25-9-12-29(19)22(26-18)15-7-10-28(11-8-15)23(30)27(2)3/h1,8-12,15,17,30H,4-7,13H2,2H3,(H2,27,28)(H,29,33);4-6,9,12-13,15H,7-8,10-11H2,1-3H3,(H2,24,25)
InChIKeyHJXNBJDVHGMPTL-UHFFFAOYSA-N
MW863.02 g/mol
LogP7.88
Rot. Bonds6

About N-[[4-[8-amino-1-(7-ethynyl-4-fluoro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide;4-[8-amino-1-(7-methyl-1-benzofuran-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N,N-dimethylpiperidine-1-carboxamide

N-[[4-[8-amino-1-(7-ethynyl-4-fluoro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide;4-[8-amino-1-(7-methyl-1-benzofuran-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N,N-dimethylpiperidine-1-carboxamide (PubChem CID 91541316) has the molecular formula C48H51FN12O3 and a molecular weight of 863.02 g/mol. Its IUPAC name is N-[[4-[8-amino-1-(7-ethynyl-4-fluoro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide;4-[8-amino-1-(7-methyl-1-benzofuran-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N,N-dimethylpiperidine-1-carboxamide.

Molecular Properties

Compound NameN-[[4-[8-amino-1-(7-ethynyl-4-fluoro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide;4-[8-amino-1-(7-methyl-1-benzofuran-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N,N-dimethylpiperidine-1-carboxamide
PubChem CID91541316
Molecular FormulaC48H51FN12O3
Molecular Weight863.02 g/mol
Exact Mass862.42
IUPAC NameN-[[4-[8-amino-1-(7-ethynyl-4-fluoro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide;4-[8-amino-1-(7-methyl-1-benzofuran-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N,N-dimethylpiperidine-1-carboxamide
SMILESC#Cc1ccc(F)c2cc(-c3nc(C4CCC(CNC(C)=O)CC4)n4ccnc(N)c34)[nH]c12.Cc1cccc2cc(-c3nc(C4CCN(C(=O)N(C)C)CC4)n4ccnc(N)c34)oc12
InChIInChI=1S/C25H25FN6O.C23H26N6O2/c1-3-16-8-9-19(26)18-12-20(30-21(16)18)22-23-24(27)28-10-11-32(23)25(31-22)17-6-4-15(5-7-17)13-29-14(2)33;1-14-5-4-6-16-13-17(31-20(14)16)18-19-21(24)25-9-12-29(19)22(26-18)15-7-10-28(11-8-15)23(30)27(2)3/h1,8-12,15,17,30H,4-7,13H2,2H3,(H2,27,28)(H,29,33);4-6,9,12-13,15H,7-8,10-11H2,1-3H3,(H2,24,25)
InChIKeyHJXNBJDVHGMPTL-UHFFFAOYSA-N
XLogP7.88
TPSA194.00 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.02
LogP ≤ 57.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[[4-[8-amino-1-(7-ethynyl-4-fluoro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide;4-[8-amino-1-(7-methyl-1-benzofuran-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N,N-dimethylpiperidine-1-carboxamide with MolForge

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Related Compounds

2'(2-(benzofuran-2-yl)pyrimidin-4-yl)-5',6'-dihydrospiro[piperidine-4,7'-pyrrolo[3,2-c]pyridin]-4'(1'H)-one
CID 53246589
2-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one
CID 54580897
2-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]-1'-methylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
CID 54582875
2-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]-1'-ethylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
CID 54587800
US10660876, Cmpd No. 75
CID 118322515
2-(1-benzofuran-2-yl)-N-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-3H-benzimidazole-5-carboxamide
CID 164609671
(2S)-2-amino-3-(1H-imidazol-5-yl)-N-[3-[(5-methyl-[1]benzofuro[3,2-b]quinolin-5-ium-11-yl)amino]-2-oxopropyl]propanamide
CID 168275386
[4-[3-(1-Benzofuran-2-yl)imidazo[1,2-a]pyridin-6-yl]phenyl]-piperazin-1-ylmethanone
CID 177376556
[4-[3-(1-Benzofuran-2-yl)imidazo[1,2-a]pyridin-6-yl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 177376560
(4-Aminopiperidin-1-yl)-[4-[3-(1-benzofuran-2-yl)imidazo[1,2-a]pyridin-6-yl]phenyl]methanone
CID 177376561
US10660876, Cmpd No. 74
CID 118322547
7-fluoro-N-((3S,4S)-1-(imidazo[1,5-a]pyridine-8-carbonyl)-4-phenylpiperidin-3-yl)-4-methoxy-1H-indole-2-carboxamide
CID 171627965

Frequently Asked Questions

What is the IUPAC name of N-[[4-[8-amino-1-(7-ethynyl-4-fluoro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide;4-[8-amino-1-(7-methyl-1-benzofuran-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N,N-dimethylpiperidine-1-carboxamide?
The IUPAC name of N-[[4-[8-amino-1-(7-ethynyl-4-fluoro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide;4-[8-amino-1-(7-methyl-1-benzofuran-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N,N-dimethylpiperidine-1-carboxamide (CID 91541316) is N-[[4-[8-amino-1-(7-ethynyl-4-fluoro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide;4-[8-amino-1-(7-methyl-1-benzofuran-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N,N-dimethylpiperidine-1-carboxamide.
What is the SMILES notation for N-[[4-[8-amino-1-(7-ethynyl-4-fluoro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide;4-[8-amino-1-(7-methyl-1-benzofuran-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N,N-dimethylpiperidine-1-carboxamide?
The canonical SMILES for N-[[4-[8-amino-1-(7-ethynyl-4-fluoro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide;4-[8-amino-1-(7-methyl-1-benzofuran-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N,N-dimethylpiperidine-1-carboxamide is C#Cc1ccc(F)c2cc(-c3nc(C4CCC(CNC(C)=O)CC4)n4ccnc(N)c34)[nH]c12.Cc1cccc2cc(-c3nc(C4CCN(C(=O)N(C)C)CC4)n4ccnc(N)c34)oc12.
What is the InChIKey of N-[[4-[8-amino-1-(7-ethynyl-4-fluoro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide;4-[8-amino-1-(7-methyl-1-benzofuran-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N,N-dimethylpiperidine-1-carboxamide?
The InChIKey is HJXNBJDVHGMPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O.C23H26N6O2/c1-3-16-8-9-19(26)18-12-20(30-21(16)18)22-23-24(27)28-10-11-32(23)25(31-22)17-6-4-15(5-7-17)13-29-14(2)33;1-14-5-4-6-16-13-17(31-20(14)16)18-19-21(24)25-9-12-29(19)22(26-18)15-7-10-28(11-8-15)23(30)27(2)3/h1,8-12,15,17,30H,4-7,13H2,2H3,(H2,27,28)(H,29,33);4-6,9,12-13,15H,7-8,10-11H2,1-3H3,(H2,24,25).
What are the key properties of N-[[4-[8-amino-1-(7-ethynyl-4-fluoro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide;4-[8-amino-1-(7-methyl-1-benzofuran-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N,N-dimethylpiperidine-1-carboxamide?
N-[[4-[8-amino-1-(7-ethynyl-4-fluoro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide;4-[8-amino-1-(7-methyl-1-benzofuran-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N,N-dimethylpiperidine-1-carboxamide has a molecular weight of 863.02 g/mol, XLogP of 7.88, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[8-amino-1-(7-ethynyl-4-fluoro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide;4-[8-amino-1-(7-methyl-1-benzofuran-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N,N-dimethylpiperidine-1-carboxamide is sourced from PubChem (CID 91541316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).