(9S)-5-[(2S)-2-methylpiperazin-1-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3R)-3-methylpiperazin-1-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(6-methyl-3-pyridinyl)-N-[2-[(3S)-oxolan-3-yl]oxypyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-[(2S)-2-(trifluoromethyl)morpholin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C81H93F3N30O7 — CID 158691491

About (9S)-5-[(2S)-2-methylpiperazin-1-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3R)-3-methylpiperazin-1-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(6-methyl-3-pyridinyl)-N-[2-[(3S)-oxolan-3-yl]oxypyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-[(2S)-2-(trifluoromethyl)morpholin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-5-[(2S)-2-methylpiperazin-1-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3R)-3-methylpiperazin-1-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(6-methyl-3-pyridinyl)-N-[2-[(3S)-oxolan-3-yl]oxypyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-[(2S)-2-(trifluoromethyl)morpholin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 158691491) has the molecular formula C81H93F3N30O7 and a molecular weight of 1655.83 g/mol. Its IUPAC name is (9S)-5-[(2S)-2-methylpiperazin-1-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3R)-3-methylpiperazin-1-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(6-methyl-3-pyridinyl)-N-[2-[(3S)-oxolan-3-yl]oxypyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-[(2S)-2-(trifluoromethyl)morpholin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-5-[(2S)-2-methylpiperazin-1-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3R)-3-methylpiperazin-1-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(6-methyl-3-pyridinyl)-N-[2-[(3S)-oxolan-3-yl]oxypyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-[(2S)-2-(trifluoromethyl)morpholin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• PubChem CID: 158691491
• Molecular Formula: C81H93F3N30O7
• Molecular Weight: 1655.83 g/mol
• Exact Mass: 1654.78
• IUPAC Name: (9S)-5-[(2S)-2-methylpiperazin-1-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3R)-3-methylpiperazin-1-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(6-methyl-3-pyridinyl)-N-[2-[(3S)-oxolan-3-yl]oxypyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-[(2S)-2-(trifluoromethyl)morpholin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• SMILES: C[C@@H]1CN(c2ccc3c(n2)N(C(=O)Nc2cnccn2)[C@H]2CCN3C2)CCN1.C[C@H]1CNCCN1c1ccc2c(n1)N(C(=O)Nc1cnccn1)[C@H]1CCN2C1.Cc1ccc(-c2ccc3c(n2)N(C(=O)Nc2ccnc(O[C@H]4CCOC4)n2)[C@H]2CCN3C2)cn1.O=C(Nc1cnccn1)N1c2nc(N3CCO[C@H](C(F)(F)F)C3)ccc2N2CC[C@H]1C2
• InChI: InChI=1S/C24H25N7O3.C19H20F3N7O2.2C19H24N8O/c1-15-2-3-16(12-26-15)19-4-5-20-22(27-19)31(17-7-10-30(20)13-17)24(32)29-21-6-9-25-23(28-21)34-18-8-11-33-14-18;20-19(21,22)14-11-28(7-8-31-14)16-2-1-13-17(26-16)29(12-3-6-27(13)10-12)18(30)25-15-9-23-4-5-24-15;1-13-11-26(9-7-21-13)17-3-2-15-18(24-17)27(14-4-8-25(15)12-14)19(28)23-16-10-20-5-6-22-16;1-13-10-21-7-9-26(13)17-3-2-15-18(24-17)27(14-4-8-25(15)12-14)19(28)23-16-11-20-5-6-22-16/h2-6,9,12,17-18H,7-8,10-11,13-14H2,1H3,(H,25,28,29,32);1-2,4-5,9,12,14H,3,6-8,10-11H2,(H,24,25,30);2-3,5-6,10,13-14,21H,4,7-9,11-12H2,1H3,(H,22,23,28);2-3,5-6,11,13-14,21H,4,7-10,12H2,1H3,(H,22,23,28)/t17-,18-;12-,14-;13-,14+;13-,14-/m0010/s1
• InChIKey: IGKBWFNLGFQINS-ZPQXZLHASA-N
• XLogP: 7.91
• TPSA: 371.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 10
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1655.83
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of (9S)-5-[(2S)-2-methylpiperazin-1-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3R)-3-methylpiperazin-1-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(6-methyl-3-pyridinyl)-N-[2-[(3S)-oxolan-3-yl]oxypyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-[(2S)-2-(trifluoromethyl)morpholin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The IUPAC name of (9S)-5-[(2S)-2-methylpiperazin-1-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3R)-3-methylpiperazin-1-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(6-methyl-3-pyridinyl)-N-[2-[(3S)-oxolan-3-yl]oxypyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-[(2S)-2-(trifluoromethyl)morpholin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 158691491) is (9S)-5-[(2S)-2-methylpiperazin-1-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3R)-3-methylpiperazin-1-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(6-methyl-3-pyridinyl)-N-[2-[(3S)-oxolan-3-yl]oxypyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-[(2S)-2-(trifluoromethyl)morpholin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

What is the SMILES notation for (9S)-5-[(2S)-2-methylpiperazin-1-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3R)-3-methylpiperazin-1-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(6-methyl-3-pyridinyl)-N-[2-[(3S)-oxolan-3-yl]oxypyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-[(2S)-2-(trifluoromethyl)morpholin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The canonical SMILES for (9S)-5-[(2S)-2-methylpiperazin-1-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3R)-3-methylpiperazin-1-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(6-methyl-3-pyridinyl)-N-[2-[(3S)-oxolan-3-yl]oxypyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-[(2S)-2-(trifluoromethyl)morpholin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is C[C@@H]1CN(c2ccc3c(n2)N(C(=O)Nc2cnccn2)[C@H]2CCN3C2)CCN1.C[C@H]1CNCCN1c1ccc2c(n1)N(C(=O)Nc1cnccn1)[C@H]1CCN2C1.Cc1ccc(-c2ccc3c(n2)N(C(=O)Nc2ccnc(O[C@H]4CCOC4)n2)[C@H]2CCN3C2)cn1.O=C(Nc1cnccn1)N1c2nc(N3CCO[C@H](C(F)(F)F)C3)ccc2N2CC[C@H]1C2.

What is the InChIKey of (9S)-5-[(2S)-2-methylpiperazin-1-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3R)-3-methylpiperazin-1-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(6-methyl-3-pyridinyl)-N-[2-[(3S)-oxolan-3-yl]oxypyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-[(2S)-2-(trifluoromethyl)morpholin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The InChIKey is IGKBWFNLGFQINS-ZPQXZLHASA-N. The full InChI is InChI=1S/C24H25N7O3.C19H20F3N7O2.2C19H24N8O/c1-15-2-3-16(12-26-15)19-4-5-20-22(27-19)31(17-7-10-30(20)13-17)24(32)29-21-6-9-25-23(28-21)34-18-8-11-33-14-18;20-19(21,22)14-11-28(7-8-31-14)16-2-1-13-17(26-16)29(12-3-6-27(13)10-12)18(30)25-15-9-23-4-5-24-15;1-13-11-26(9-7-21-13)17-3-2-15-18(24-17)27(14-4-8-25(15)12-14)19(28)23-16-10-20-5-6-22-16;1-13-10-21-7-9-26(13)17-3-2-15-18(24-17)27(14-4-8-25(15)12-14)19(28)23-16-11-20-5-6-22-16/h2-6,9,12,17-18H,7-8,10-11,13-14H2,1H3,(H,25,28,29,32);1-2,4-5,9,12,14H,3,6-8,10-11H2,(H,24,25,30);2-3,5-6,10,13-14,21H,4,7-9,11-12H2,1H3,(H,22,23,28);2-3,5-6,11,13-14,21H,4,7-10,12H2,1H3,(H,22,23,28)/t17-,18-;12-,14-;13-,14+;13-,14-/m0010/s1.

What are the key properties of (9S)-5-[(2S)-2-methylpiperazin-1-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3R)-3-methylpiperazin-1-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(6-methyl-3-pyridinyl)-N-[2-[(3S)-oxolan-3-yl]oxypyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-[(2S)-2-(trifluoromethyl)morpholin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

(9S)-5-[(2S)-2-methylpiperazin-1-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3R)-3-methylpiperazin-1-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(6-methyl-3-pyridinyl)-N-[2-[(3S)-oxolan-3-yl]oxypyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-[(2S)-2-(trifluoromethyl)morpholin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 1655.83 g/mol, XLogP of 7.91, 10 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-5-[(2S)-2-methylpiperazin-1-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3R)-3-methylpiperazin-1-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(6-methyl-3-pyridinyl)-N-[2-[(3S)-oxolan-3-yl]oxypyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-[(2S)-2-(trifluoromethyl)morpholin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 158691491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).