1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-methyl-N-(2-piperidin-1-ylethyl)pyrazole-4-carboxamide;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-[3-(4-ethylsulfonylpiperazin-1-yl)azetidin-1-yl]methanone;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-[4-(1-ethylsulfonylpiperidin-4-yl)piperazin-1-yl]methanone;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]methanone

C112H149N35O8S2 — CID 167550663

About 1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-methyl-N-(2-piperidin-1-ylethyl)pyrazole-4-carboxamide;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-[3-(4-ethylsulfonylpiperazin-1-yl)azetidin-1-yl]methanone;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-[4-(1-ethylsulfonylpiperidin-4-yl)piperazin-1-yl]methanone;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]methanone

1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-methyl-N-(2-piperidin-1-ylethyl)pyrazole-4-carboxamide;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-[3-(4-ethylsulfonylpiperazin-1-yl)azetidin-1-yl]methanone;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-[4-(1-ethylsulfonylpiperidin-4-yl)piperazin-1-yl]methanone;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]methanone (PubChem CID 167550663) has the molecular formula C112H149N35O8S2 and a molecular weight of 2177.79 g/mol. Its IUPAC name is 1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-methyl-N-(2-piperidin-1-ylethyl)pyrazole-4-carboxamide;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-[3-(4-ethylsulfonylpiperazin-1-yl)azetidin-1-yl]methanone;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-[4-(1-ethylsulfonylpiperidin-4-yl)piperazin-1-yl]methanone;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: 1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-methyl-N-(2-piperidin-1-ylethyl)pyrazole-4-carboxamide;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-[3-(4-ethylsulfonylpiperazin-1-yl)azetidin-1-yl]methanone;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-[4-(1-ethylsulfonylpiperidin-4-yl)piperazin-1-yl]methanone;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]methanone
• PubChem CID: 167550663
• Molecular Formula: C112H149N35O8S2
• Molecular Weight: 2177.79 g/mol
• Exact Mass: 2176.18
• IUPAC Name: 1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-methyl-N-(2-piperidin-1-ylethyl)pyrazole-4-carboxamide;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-[3-(4-ethylsulfonylpiperazin-1-yl)azetidin-1-yl]methanone;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-[4-(1-ethylsulfonylpiperidin-4-yl)piperazin-1-yl]methanone;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]methanone
• SMILES: CCS(=O)(=O)N1CCC(N2CCN(C(=O)c3cnn(-c4nc(-c5cc(C)c6c(c5)CN(C)CC6)cnc4N)c3)CC2)CC1.CCS(=O)(=O)N1CCN(C2CN(C(=O)c3cnn(-c4nc(-c5cc(C)c6c(c5)CN(C)CC6)cnc4N)c3)C2)CC1.Cc1cc(-c2cnc(N)c(-n3cc(C(=O)N(C)CCN4CCCCC4)cn3)n2)cc2c1CCN(C)C2.Cc1cc(-c2cnc(N)c(-n3cc(C(=O)N4CC(N5CCN(C)CC5)C4)cn3)n2)cc2c1CCN(C)C2
• InChI: InChI=1S/C30H41N9O3S.C28H37N9O3S.C27H35N9O.C27H36N8O/c1-4-43(41,42)38-9-5-25(6-10-38)36-11-13-37(14-12-36)30(40)24-17-33-39(20-24)29-28(31)32-18-27(34-29)22-15-21(2)26-7-8-35(3)19-23(26)16-22;1-4-41(39,40)36-9-7-34(8-10-36)23-17-35(18-23)28(38)22-13-31-37(16-22)27-26(29)30-14-25(32-27)20-11-19(2)24-5-6-33(3)15-21(24)12-20;1-18-10-19(11-20-14-33(3)5-4-23(18)20)24-13-29-25(28)26(31-24)36-15-21(12-30-36)27(37)35-16-22(17-35)34-8-6-32(2)7-9-34;1-19-13-20(14-21-17-32(2)10-7-23(19)21)24-16-29-25(28)26(31-24)35-18-22(15-30-35)27(36)33(3)11-12-34-8-5-4-6-9-34/h15-18,20,25H,4-14,19H2,1-3H3,(H2,31,32);11-14,16,23H,4-10,15,17-18H2,1-3H3,(H2,29,30);10-13,15,22H,4-9,14,16-17H2,1-3H3,(H2,28,29);13-16,18H,4-12,17H2,1-3H3,(H2,28,29)
• InChIKey: CIZHUUPUIFPNET-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 463.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 37
• Rotatable Bonds: 22
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2177.79
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	37

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-methyl-N-(2-piperidin-1-ylethyl)pyrazole-4-carboxamide;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-[3-(4-ethylsulfonylpiperazin-1-yl)azetidin-1-yl]methanone;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-[4-(1-ethylsulfonylpiperidin-4-yl)piperazin-1-yl]methanone;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]methanone?

The IUPAC name of 1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-methyl-N-(2-piperidin-1-ylethyl)pyrazole-4-carboxamide;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-[3-(4-ethylsulfonylpiperazin-1-yl)azetidin-1-yl]methanone;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-[4-(1-ethylsulfonylpiperidin-4-yl)piperazin-1-yl]methanone;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]methanone (CID 167550663) is 1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-methyl-N-(2-piperidin-1-ylethyl)pyrazole-4-carboxamide;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-[3-(4-ethylsulfonylpiperazin-1-yl)azetidin-1-yl]methanone;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-[4-(1-ethylsulfonylpiperidin-4-yl)piperazin-1-yl]methanone;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]methanone.

What is the SMILES notation for 1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-methyl-N-(2-piperidin-1-ylethyl)pyrazole-4-carboxamide;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-[3-(4-ethylsulfonylpiperazin-1-yl)azetidin-1-yl]methanone;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-[4-(1-ethylsulfonylpiperidin-4-yl)piperazin-1-yl]methanone;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]methanone?

The canonical SMILES for 1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-methyl-N-(2-piperidin-1-ylethyl)pyrazole-4-carboxamide;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-[3-(4-ethylsulfonylpiperazin-1-yl)azetidin-1-yl]methanone;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-[4-(1-ethylsulfonylpiperidin-4-yl)piperazin-1-yl]methanone;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]methanone is CCS(=O)(=O)N1CCC(N2CCN(C(=O)c3cnn(-c4nc(-c5cc(C)c6c(c5)CN(C)CC6)cnc4N)c3)CC2)CC1.CCS(=O)(=O)N1CCN(C2CN(C(=O)c3cnn(-c4nc(-c5cc(C)c6c(c5)CN(C)CC6)cnc4N)c3)C2)CC1.Cc1cc(-c2cnc(N)c(-n3cc(C(=O)N(C)CCN4CCCCC4)cn3)n2)cc2c1CCN(C)C2.Cc1cc(-c2cnc(N)c(-n3cc(C(=O)N4CC(N5CCN(C)CC5)C4)cn3)n2)cc2c1CCN(C)C2.

What is the InChIKey of 1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-methyl-N-(2-piperidin-1-ylethyl)pyrazole-4-carboxamide;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-[3-(4-ethylsulfonylpiperazin-1-yl)azetidin-1-yl]methanone;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-[4-(1-ethylsulfonylpiperidin-4-yl)piperazin-1-yl]methanone;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]methanone?

The InChIKey is CIZHUUPUIFPNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N9O3S.C28H37N9O3S.C27H35N9O.C27H36N8O/c1-4-43(41,42)38-9-5-25(6-10-38)36-11-13-37(14-12-36)30(40)24-17-33-39(20-24)29-28(31)32-18-27(34-29)22-15-21(2)26-7-8-35(3)19-23(26)16-22;1-4-41(39,40)36-9-7-34(8-10-36)23-17-35(18-23)28(38)22-13-31-37(16-22)27-26(29)30-14-25(32-27)20-11-19(2)24-5-6-33(3)15-21(24)12-20;1-18-10-19(11-20-14-33(3)5-4-23(18)20)24-13-29-25(28)26(31-24)36-15-21(12-30-36)27(37)35-16-22(17-35)34-8-6-32(2)7-9-34;1-19-13-20(14-21-17-32(2)10-7-23(19)21)24-16-29-25(28)26(31-24)35-18-22(15-30-35)27(36)33(3)11-12-34-8-5-4-6-9-34/h15-18,20,25H,4-14,19H2,1-3H3,(H2,31,32);11-14,16,23H,4-10,15,17-18H2,1-3H3,(H2,29,30);10-13,15,22H,4-9,14,16-17H2,1-3H3,(H2,28,29);13-16,18H,4-12,17H2,1-3H3,(H2,28,29).

What are the key properties of 1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-methyl-N-(2-piperidin-1-ylethyl)pyrazole-4-carboxamide;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-[3-(4-ethylsulfonylpiperazin-1-yl)azetidin-1-yl]methanone;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-[4-(1-ethylsulfonylpiperidin-4-yl)piperazin-1-yl]methanone;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]methanone?

1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-methyl-N-(2-piperidin-1-ylethyl)pyrazole-4-carboxamide;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-[3-(4-ethylsulfonylpiperazin-1-yl)azetidin-1-yl]methanone;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-[4-(1-ethylsulfonylpiperidin-4-yl)piperazin-1-yl]methanone;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]methanone has a molecular weight of 2177.79 g/mol, XLogP of 6.82, 22 rotatable bonds, 4 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]-N-methyl-N-(2-piperidin-1-ylethyl)pyrazole-4-carboxamide;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-[3-(4-ethylsulfonylpiperazin-1-yl)azetidin-1-yl]methanone;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-[4-(1-ethylsulfonylpiperidin-4-yl)piperazin-1-yl]methanone;[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]methanone is sourced from PubChem (CID 167550663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).