4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one;4-methyl-N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]spiro[3-oxa-5,9,11,13-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10,12,14-hexaene-8,1'-cyclohexane]-12-amine;N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]spiro[8H-purino[9,8-a]pyrimidine-9,1'-cyclohexane]-2-amine

C78H99N25O2 — CID 157258850

About 4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one;4-methyl-N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]spiro[3-oxa-5,9,11,13-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10,12,14-hexaene-8,1'-cyclohexane]-12-amine;N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]spiro[8H-purino[9,8-a]pyrimidine-9,1'-cyclohexane]-2-amine

4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one;4-methyl-N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]spiro[3-oxa-5,9,11,13-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10,12,14-hexaene-8,1'-cyclohexane]-12-amine;N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]spiro[8H-purino[9,8-a]pyrimidine-9,1'-cyclohexane]-2-amine (PubChem CID 157258850) has the molecular formula C78H99N25O2 and a molecular weight of 1418.82 g/mol. Its IUPAC name is 4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one;4-methyl-N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]spiro[3-oxa-5,9,11,13-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10,12,14-hexaene-8,1'-cyclohexane]-12-amine;N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]spiro[8H-purino[9,8-a]pyrimidine-9,1'-cyclohexane]-2-amine.

Molecular Properties

• Compound Name: 4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one;4-methyl-N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]spiro[3-oxa-5,9,11,13-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10,12,14-hexaene-8,1'-cyclohexane]-12-amine;N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]spiro[8H-purino[9,8-a]pyrimidine-9,1'-cyclohexane]-2-amine
• PubChem CID: 157258850
• Molecular Formula: C78H99N25O2
• Molecular Weight: 1418.82 g/mol
• Exact Mass: 1417.84
• IUPAC Name: 4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one;4-methyl-N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]spiro[3-oxa-5,9,11,13-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10,12,14-hexaene-8,1'-cyclohexane]-12-amine;N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]spiro[8H-purino[9,8-a]pyrimidine-9,1'-cyclohexane]-2-amine
• SMILES: CC(C)N1CCN(c2ccc(Nc3ncc4nc5n(c4n3)C3(CC=N5)CCCCC3)nc2)CC1.CN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)NCC5=O)nc2)CC1.Cc1nc2c(o1)-c1cc3cnc(Nc4ccc(N5CCN(C(C)C)CC5)cn4)nc3n1C1(CCCCC1)C2
• InChI: InChI=1S/C29H36N8O.C25H33N9.C24H30N8O/c1-19(2)35-11-13-36(14-12-35)22-7-8-25(30-18-22)33-28-31-17-21-15-24-26-23(32-20(3)38-26)16-29(9-5-4-6-10-29)37(24)27(21)34-28;1-18(2)32-12-14-33(15-13-32)19-6-7-21(27-16-19)30-23-28-17-20-22(31-23)34-24(29-20)26-11-10-25(34)8-4-3-5-9-25;1-30-9-11-31(12-10-30)18-5-6-21(25-15-18)28-23-26-14-17-13-19-20(33)16-27-24(7-3-2-4-8-24)32(19)22(17)29-23/h7-8,15,17-19H,4-6,9-14,16H2,1-3H3,(H,30,31,33,34);6-7,11,16-18H,3-5,8-10,12-15H2,1-2H3,(H,27,28,30,31);5-6,13-15,27H,2-4,7-12,16H2,1H3,(H,25,26,28,29)
• InChIKey: AXFHYOCSXQGYSW-UHFFFAOYSA-N
• XLogP: 12.26
• TPSA: 266.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 11
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1418.82
LogP ≤ 5	12.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one;4-methyl-N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]spiro[3-oxa-5,9,11,13-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10,12,14-hexaene-8,1'-cyclohexane]-12-amine;N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]spiro[8H-purino[9,8-a]pyrimidine-9,1'-cyclohexane]-2-amine?

The IUPAC name of 4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one;4-methyl-N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]spiro[3-oxa-5,9,11,13-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10,12,14-hexaene-8,1'-cyclohexane]-12-amine;N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]spiro[8H-purino[9,8-a]pyrimidine-9,1'-cyclohexane]-2-amine (CID 157258850) is 4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one;4-methyl-N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]spiro[3-oxa-5,9,11,13-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10,12,14-hexaene-8,1'-cyclohexane]-12-amine;N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]spiro[8H-purino[9,8-a]pyrimidine-9,1'-cyclohexane]-2-amine.

What is the SMILES notation for 4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one;4-methyl-N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]spiro[3-oxa-5,9,11,13-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10,12,14-hexaene-8,1'-cyclohexane]-12-amine;N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]spiro[8H-purino[9,8-a]pyrimidine-9,1'-cyclohexane]-2-amine?

The canonical SMILES for 4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one;4-methyl-N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]spiro[3-oxa-5,9,11,13-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10,12,14-hexaene-8,1'-cyclohexane]-12-amine;N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]spiro[8H-purino[9,8-a]pyrimidine-9,1'-cyclohexane]-2-amine is CC(C)N1CCN(c2ccc(Nc3ncc4nc5n(c4n3)C3(CC=N5)CCCCC3)nc2)CC1.CN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)NCC5=O)nc2)CC1.Cc1nc2c(o1)-c1cc3cnc(Nc4ccc(N5CCN(C(C)C)CC5)cn4)nc3n1C1(CCCCC1)C2.

What is the InChIKey of 4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one;4-methyl-N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]spiro[3-oxa-5,9,11,13-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10,12,14-hexaene-8,1'-cyclohexane]-12-amine;N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]spiro[8H-purino[9,8-a]pyrimidine-9,1'-cyclohexane]-2-amine?

The InChIKey is AXFHYOCSXQGYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O.C25H33N9.C24H30N8O/c1-19(2)35-11-13-36(14-12-35)22-7-8-25(30-18-22)33-28-31-17-21-15-24-26-23(32-20(3)38-26)16-29(9-5-4-6-10-29)37(24)27(21)34-28;1-18(2)32-12-14-33(15-13-32)19-6-7-21(27-16-19)30-23-28-17-20-22(31-23)34-24(29-20)26-11-10-25(34)8-4-3-5-9-25;1-30-9-11-31(12-10-30)18-5-6-21(25-15-18)28-23-26-14-17-13-19-20(33)16-27-24(7-3-2-4-8-24)32(19)22(17)29-23/h7-8,15,17-19H,4-6,9-14,16H2,1-3H3,(H,30,31,33,34);6-7,11,16-18H,3-5,8-10,12-15H2,1-2H3,(H,27,28,30,31);5-6,13-15,27H,2-4,7-12,16H2,1H3,(H,25,26,28,29).

What are the key properties of 4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one;4-methyl-N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]spiro[3-oxa-5,9,11,13-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10,12,14-hexaene-8,1'-cyclohexane]-12-amine;N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]spiro[8H-purino[9,8-a]pyrimidine-9,1'-cyclohexane]-2-amine?

4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one;4-methyl-N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]spiro[3-oxa-5,9,11,13-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10,12,14-hexaene-8,1'-cyclohexane]-12-amine;N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]spiro[8H-purino[9,8-a]pyrimidine-9,1'-cyclohexane]-2-amine has a molecular weight of 1418.82 g/mol, XLogP of 12.26, 11 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,12-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one;4-methyl-N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]spiro[3-oxa-5,9,11,13-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10,12,14-hexaene-8,1'-cyclohexane]-12-amine;N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]spiro[8H-purino[9,8-a]pyrimidine-9,1'-cyclohexane]-2-amine is sourced from PubChem (CID 157258850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).