2-[6-[6-(tert-butylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]ethanone;2-[6-[6-(tert-butylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]ethanone;1-(1-piperidin-4-yltriazol-4-yl)-2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]ethanone;2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[1-(1-propan-2-ylpiperidin-4-yl)triazol-4-yl]ethanone;2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[1-(1-propylpiperidin-4-yl)triazol-4-yl]ethanone

C168H192N44O6 — CID 161094306

IUPAC2-[6-[6-(tert-butylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]ethanone;2-[6-[6-(tert-butylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]ethanone;1-(1-piperidin-4-yltriazol-4-yl)-2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]ethanone;2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[1-(1-propan-2-ylpiperidin-4-yl)triazol-4-yl]ethanone;2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[1-(1-propylpiperidin-4-yl)triazol-4-yl]ethanone
SMILESCC(C)Nc1cncc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCN(C)CC5)c4)cc3c2)n1.CC(C)Nc1cncc(-c2ccc3cnc(CC(=O)c4cn(C5CCN(C(C)C)CC5)nn4)cc3c2)n1.CC(C)Nc1cncc(-c2ccc3cnc(CC(=O)c4cn(C5CCNCC5)nn4)cc3c2)n1.CCCN1CCC(n2cc(C(=O)Cc3cc4cc(-c5cncc(NC(C)C)n5)ccc4cn3)nn2)CC1.CN(C)C1CN(c2cc(C(=O)Cc3cc4cc(-c5cncc(NC(C)(C)C)n5)ccc4cn3)ccn2)C1.CN1CC=C(c2cc(C(=O)Cc3cc4cc(-c5cncc(NC(C)(C)C)n5)ccc4cn3)ccn2)CC1
InChIInChI=1S/C30H32N6O.C29H33N7O.2C28H34N8O.C28H31N7O.C25H28N8O/c1-30(2,3)35-29-19-31-18-27(34-29)21-5-6-23-17-33-25(14-24(23)13-21)16-28(37)22-7-10-32-26(15-22)20-8-11-36(4)12-9-20;1-29(2,3)34-27-16-30-15-25(33-27)19-6-7-21-14-32-23(11-22(21)10-19)13-26(37)20-8-9-31-28(12-20)36-17-24(18-36)35(4)5;1-18(2)31-28-16-29-15-25(32-28)20-5-6-21-14-30-23(12-22(21)11-20)13-27(37)26-17-36(34-33-26)24-7-9-35(10-8-24)19(3)4;1-4-9-35-10-7-24(8-11-35)36-18-26(33-34-36)27(37)14-23-13-22-12-20(5-6-21(22)15-30-23)25-16-29-17-28(32-25)31-19(2)3;1-19(2)32-27-18-29-17-25(33-27)20-4-5-22-16-31-24(13-23(22)12-20)15-26(36)21-6-7-30-28(14-21)35-10-8-34(3)9-11-35;1-16(2)29-25-14-27-13-22(30-25)17-3-4-18-12-28-20(10-19(18)9-17)11-24(34)23-15-33(32-31-23)21-5-7-26-8-6-21/h5-8,10,13-15,17-19H,9,11-12,16H2,1-4H3,(H,34,35);6-12,14-16,24H,13,17-18H2,1-5H3,(H,33,34);5-6,11-12,14-19,24H,7-10,13H2,1-4H3,(H,31,32);5-6,12-13,15-19,24H,4,7-11,14H2,1-3H3,(H,31,32);4-7,12-14,16-19H,8-11,15H2,1-3H3,(H,32,33);3-4,9-10,12-16,21,26H,5-8,11H2,1-2H3,(H,29,30)
InChIKeyUHOXXCPZPWVUHU-UHFFFAOYSA-N
MW2923.69 g/mol
LogP26.60
Rot. Bonds44

About 2-[6-[6-(tert-butylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]ethanone;2-[6-[6-(tert-butylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]ethanone;1-(1-piperidin-4-yltriazol-4-yl)-2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]ethanone;2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[1-(1-propan-2-ylpiperidin-4-yl)triazol-4-yl]ethanone;2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[1-(1-propylpiperidin-4-yl)triazol-4-yl]ethanone

2-[6-[6-(tert-butylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]ethanone;2-[6-[6-(tert-butylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]ethanone;1-(1-piperidin-4-yltriazol-4-yl)-2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]ethanone;2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[1-(1-propan-2-ylpiperidin-4-yl)triazol-4-yl]ethanone;2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[1-(1-propylpiperidin-4-yl)triazol-4-yl]ethanone (PubChem CID 161094306) has the molecular formula C168H192N44O6 and a molecular weight of 2923.69 g/mol. Its IUPAC name is 2-[6-[6-(tert-butylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]ethanone;2-[6-[6-(tert-butylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]ethanone;1-(1-piperidin-4-yltriazol-4-yl)-2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]ethanone;2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[1-(1-propan-2-ylpiperidin-4-yl)triazol-4-yl]ethanone;2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[1-(1-propylpiperidin-4-yl)triazol-4-yl]ethanone.

Molecular Properties

Compound Name2-[6-[6-(tert-butylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]ethanone;2-[6-[6-(tert-butylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]ethanone;1-(1-piperidin-4-yltriazol-4-yl)-2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]ethanone;2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[1-(1-propan-2-ylpiperidin-4-yl)triazol-4-yl]ethanone;2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[1-(1-propylpiperidin-4-yl)triazol-4-yl]ethanone
PubChem CID161094306
Molecular FormulaC168H192N44O6
Molecular Weight2923.69 g/mol
Exact Mass2921.61
IUPAC Name2-[6-[6-(tert-butylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]ethanone;2-[6-[6-(tert-butylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]ethanone;1-(1-piperidin-4-yltriazol-4-yl)-2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]ethanone;2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[1-(1-propan-2-ylpiperidin-4-yl)triazol-4-yl]ethanone;2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[1-(1-propylpiperidin-4-yl)triazol-4-yl]ethanone
SMILESCC(C)Nc1cncc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCN(C)CC5)c4)cc3c2)n1.CC(C)Nc1cncc(-c2ccc3cnc(CC(=O)c4cn(C5CCN(C(C)C)CC5)nn4)cc3c2)n1.CC(C)Nc1cncc(-c2ccc3cnc(CC(=O)c4cn(C5CCNCC5)nn4)cc3c2)n1.CCCN1CCC(n2cc(C(=O)Cc3cc4cc(-c5cncc(NC(C)C)n5)ccc4cn3)nn2)CC1.CN(C)C1CN(c2cc(C(=O)Cc3cc4cc(-c5cncc(NC(C)(C)C)n5)ccc4cn3)ccn2)C1.CN1CC=C(c2cc(C(=O)Cc3cc4cc(-c5cncc(NC(C)(C)C)n5)ccc4cn3)ccn2)CC1
InChIInChI=1S/C30H32N6O.C29H33N7O.2C28H34N8O.C28H31N7O.C25H28N8O/c1-30(2,3)35-29-19-31-18-27(34-29)21-5-6-23-17-33-25(14-24(23)13-21)16-28(37)22-7-10-32-26(15-22)20-8-11-36(4)12-9-20;1-29(2,3)34-27-16-30-15-25(33-27)19-6-7-21-14-32-23(11-22(21)10-19)13-26(37)20-8-9-31-28(12-20)36-17-24(18-36)35(4)5;1-18(2)31-28-16-29-15-25(32-28)20-5-6-21-14-30-23(12-22(21)11-20)13-27(37)26-17-36(34-33-26)24-7-9-35(10-8-24)19(3)4;1-4-9-35-10-7-24(8-11-35)36-18-26(33-34-36)27(37)14-23-13-22-12-20(5-6-21(22)15-30-23)25-16-29-17-28(32-25)31-19(2)3;1-19(2)32-27-18-29-17-25(33-27)20-4-5-22-16-31-24(13-23(22)12-20)15-26(36)21-6-7-30-28(14-21)35-10-8-34(3)9-11-35;1-16(2)29-25-14-27-13-22(30-25)17-3-4-18-12-28-20(10-19(18)9-17)11-24(34)23-15-33(32-31-23)21-5-7-26-8-6-21/h5-8,10,13-15,17-19H,9,11-12,16H2,1-4H3,(H,34,35);6-12,14-16,24H,13,17-18H2,1-5H3,(H,33,34);5-6,11-12,14-19,24H,7-10,13H2,1-4H3,(H,31,32);5-6,12-13,15-19,24H,4,7-11,14H2,1-3H3,(H,31,32);4-7,12-14,16-19H,8-11,15H2,1-3H3,(H,32,33);3-4,9-10,12-16,21,26H,5-8,11H2,1-2H3,(H,29,30)
InChIKeyUHOXXCPZPWVUHU-UHFFFAOYSA-N
XLogP26.60
TPSA572.13 Ų
H-Bond Donors7
H-Bond Acceptors50
Rotatable Bonds44
Heavy Atoms218
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002923.69
LogP ≤ 526.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1050

Analyze 2-[6-[6-(tert-butylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]ethanone;2-[6-[6-(tert-butylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]ethanone;1-(1-piperidin-4-yltriazol-4-yl)-2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]ethanone;2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[1-(1-propan-2-ylpiperidin-4-yl)triazol-4-yl]ethanone;2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[1-(1-propylpiperidin-4-yl)triazol-4-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[6-[6-(tert-butylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone
CID 148639334
2-[3-[6-(tert-butylamino)pyrazin-2-yl]-1,7-naphthyridin-6-yl]-1-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]ethanone
CID 159037627
2-[3-[6-(tert-butylamino)pyrazin-2-yl]-1,7-naphthyridin-6-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone
CID 161228089
2-[6-[6-(tert-butylamino)pyrazin-2-yl]cinnolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone
CID 159029466
2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[1-(1-propan-2-ylpiperidin-4-yl)triazol-4-yl]ethanone
CID 147372475
2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(1-propylpiperidin-4-yl)triazol-4-yl]ethanone
CID 158214708
2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone
CID 147499444
2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-piperidin-4-yltriazol-4-yl)ethanone
CID 157434152
2-[6-[6-(tert-butylamino)pyrazin-2-yl]cinnolin-3-yl]-1-(2-morpholin-4-yl-4-pyridinyl)ethanone
CID 160846566
1-[2-(4,4-dimethylpiperazin-4-ium-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperazin-1-yl]-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 159926267
2-[3-[6-(tert-butylamino)pyrazin-2-yl]-1,7-naphthyridin-6-yl]-1-(2-morpholin-4-yl-4-pyridinyl)ethanone
CID 160710808
2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone
CID 147352426

Frequently Asked Questions

What is the IUPAC name of 2-[6-[6-(tert-butylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]ethanone;2-[6-[6-(tert-butylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]ethanone;1-(1-piperidin-4-yltriazol-4-yl)-2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]ethanone;2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[1-(1-propan-2-ylpiperidin-4-yl)triazol-4-yl]ethanone;2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[1-(1-propylpiperidin-4-yl)triazol-4-yl]ethanone?
The IUPAC name of 2-[6-[6-(tert-butylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]ethanone;2-[6-[6-(tert-butylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]ethanone;1-(1-piperidin-4-yltriazol-4-yl)-2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]ethanone;2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[1-(1-propan-2-ylpiperidin-4-yl)triazol-4-yl]ethanone;2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[1-(1-propylpiperidin-4-yl)triazol-4-yl]ethanone (CID 161094306) is 2-[6-[6-(tert-butylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]ethanone;2-[6-[6-(tert-butylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]ethanone;1-(1-piperidin-4-yltriazol-4-yl)-2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]ethanone;2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[1-(1-propan-2-ylpiperidin-4-yl)triazol-4-yl]ethanone;2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[1-(1-propylpiperidin-4-yl)triazol-4-yl]ethanone.
What is the SMILES notation for 2-[6-[6-(tert-butylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]ethanone;2-[6-[6-(tert-butylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]ethanone;1-(1-piperidin-4-yltriazol-4-yl)-2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]ethanone;2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[1-(1-propan-2-ylpiperidin-4-yl)triazol-4-yl]ethanone;2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[1-(1-propylpiperidin-4-yl)triazol-4-yl]ethanone?
The canonical SMILES for 2-[6-[6-(tert-butylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]ethanone;2-[6-[6-(tert-butylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]ethanone;1-(1-piperidin-4-yltriazol-4-yl)-2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]ethanone;2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[1-(1-propan-2-ylpiperidin-4-yl)triazol-4-yl]ethanone;2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[1-(1-propylpiperidin-4-yl)triazol-4-yl]ethanone is CC(C)Nc1cncc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCN(C)CC5)c4)cc3c2)n1.CC(C)Nc1cncc(-c2ccc3cnc(CC(=O)c4cn(C5CCN(C(C)C)CC5)nn4)cc3c2)n1.CC(C)Nc1cncc(-c2ccc3cnc(CC(=O)c4cn(C5CCNCC5)nn4)cc3c2)n1.CCCN1CCC(n2cc(C(=O)Cc3cc4cc(-c5cncc(NC(C)C)n5)ccc4cn3)nn2)CC1.CN(C)C1CN(c2cc(C(=O)Cc3cc4cc(-c5cncc(NC(C)(C)C)n5)ccc4cn3)ccn2)C1.CN1CC=C(c2cc(C(=O)Cc3cc4cc(-c5cncc(NC(C)(C)C)n5)ccc4cn3)ccn2)CC1.
What is the InChIKey of 2-[6-[6-(tert-butylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]ethanone;2-[6-[6-(tert-butylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]ethanone;1-(1-piperidin-4-yltriazol-4-yl)-2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]ethanone;2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[1-(1-propan-2-ylpiperidin-4-yl)triazol-4-yl]ethanone;2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[1-(1-propylpiperidin-4-yl)triazol-4-yl]ethanone?
The InChIKey is UHOXXCPZPWVUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O.C29H33N7O.2C28H34N8O.C28H31N7O.C25H28N8O/c1-30(2,3)35-29-19-31-18-27(34-29)21-5-6-23-17-33-25(14-24(23)13-21)16-28(37)22-7-10-32-26(15-22)20-8-11-36(4)12-9-20;1-29(2,3)34-27-16-30-15-25(33-27)19-6-7-21-14-32-23(11-22(21)10-19)13-26(37)20-8-9-31-28(12-20)36-17-24(18-36)35(4)5;1-18(2)31-28-16-29-15-25(32-28)20-5-6-21-14-30-23(12-22(21)11-20)13-27(37)26-17-36(34-33-26)24-7-9-35(10-8-24)19(3)4;1-4-9-35-10-7-24(8-11-35)36-18-26(33-34-36)27(37)14-23-13-22-12-20(5-6-21(22)15-30-23)25-16-29-17-28(32-25)31-19(2)3;1-19(2)32-27-18-29-17-25(33-27)20-4-5-22-16-31-24(13-23(22)12-20)15-26(36)21-6-7-30-28(14-21)35-10-8-34(3)9-11-35;1-16(2)29-25-14-27-13-22(30-25)17-3-4-18-12-28-20(10-19(18)9-17)11-24(34)23-15-33(32-31-23)21-5-7-26-8-6-21/h5-8,10,13-15,17-19H,9,11-12,16H2,1-4H3,(H,34,35);6-12,14-16,24H,13,17-18H2,1-5H3,(H,33,34);5-6,11-12,14-19,24H,7-10,13H2,1-4H3,(H,31,32);5-6,12-13,15-19,24H,4,7-11,14H2,1-3H3,(H,31,32);4-7,12-14,16-19H,8-11,15H2,1-3H3,(H,32,33);3-4,9-10,12-16,21,26H,5-8,11H2,1-2H3,(H,29,30).
What are the key properties of 2-[6-[6-(tert-butylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]ethanone;2-[6-[6-(tert-butylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]ethanone;1-(1-piperidin-4-yltriazol-4-yl)-2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]ethanone;2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[1-(1-propan-2-ylpiperidin-4-yl)triazol-4-yl]ethanone;2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[1-(1-propylpiperidin-4-yl)triazol-4-yl]ethanone?
2-[6-[6-(tert-butylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]ethanone;2-[6-[6-(tert-butylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]ethanone;1-(1-piperidin-4-yltriazol-4-yl)-2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]ethanone;2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[1-(1-propan-2-ylpiperidin-4-yl)triazol-4-yl]ethanone;2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[1-(1-propylpiperidin-4-yl)triazol-4-yl]ethanone has a molecular weight of 2923.69 g/mol, XLogP of 26.60, 44 rotatable bonds, 7 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[6-(tert-butylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]ethanone;2-[6-[6-(tert-butylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]ethanone;1-(1-piperidin-4-yltriazol-4-yl)-2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]ethanone;2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[1-(1-propan-2-ylpiperidin-4-yl)triazol-4-yl]ethanone;2-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[1-(1-propylpiperidin-4-yl)triazol-4-yl]ethanone is sourced from PubChem (CID 161094306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).