[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]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone

C87H117N27O7S2 — CID 167606118

About [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]-[4-(1-methylpiperidin-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-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]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone (PubChem CID 167606118) has the molecular formula C87H117N27O7S2 and a molecular weight of 1717.21 g/mol. Its IUPAC name is [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]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [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]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone
• PubChem CID: 167606118
• Molecular Formula: C87H117N27O7S2
• Molecular Weight: 1717.21 g/mol
• Exact Mass: 1715.91
• IUPAC Name: [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]-[4-(1-methylpiperidin-4-yl)piperazin-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)N4CCN(C5CCN(C)CC5)CC4)cn3)n2)cc2c1CCN(C)C2
• InChI: InChI=1S/C30H41N9O3S.C29H39N9O.C28H37N9O3S/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;1-20-14-21(15-22-18-35(3)9-6-25(20)22)26-17-31-27(30)28(33-26)38-19-23(16-32-38)29(39)37-12-10-36(11-13-37)24-4-7-34(2)8-5-24;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/h15-18,20,25H,4-14,19H2,1-3H3,(H2,31,32);14-17,19,24H,4-13,18H2,1-3H3,(H2,30,31);11-14,16,23H,4-10,15,17-18H2,1-3H3,(H2,29,30)
• InChIKey: KKEIEUQUNKUGPH-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 367.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 29
• Rotatable Bonds: 16
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1717.21
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	29

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]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]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone?

The IUPAC name of [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]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone (CID 167606118) is [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]-[4-(1-methylpiperidin-4-yl)piperazin-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]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]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone?

The canonical SMILES for [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]-[4-(1-methylpiperidin-4-yl)piperazin-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)N4CCN(C5CCN(C)CC5)CC4)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]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]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone?

The InChIKey is KKEIEUQUNKUGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N9O3S.C29H39N9O.C28H37N9O3S/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;1-20-14-21(15-22-18-35(3)9-6-25(20)22)26-17-31-27(30)28(33-26)38-19-23(16-32-38)29(39)37-12-10-36(11-13-37)24-4-7-34(2)8-5-24;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/h15-18,20,25H,4-14,19H2,1-3H3,(H2,31,32);14-17,19,24H,4-13,18H2,1-3H3,(H2,30,31);11-14,16,23H,4-10,15,17-18H2,1-3H3,(H2,29,30).

What are the key properties of [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]-[4-(1-methylpiperidin-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-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]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 1717.21 g/mol, XLogP of 4.84, 16 rotatable bonds, 3 hydrogen bond donors, and 29 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]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]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 167606118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).