2-[(5-methylfuran-2-yl)methylamino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-(4-methylpiperazin-1-yl)cyclohexyl]amino]spiro[7,8-dihydropurino[9,8-a]pyrazine-9,1'-cyclohexane]-6-thione;4-[[4-(oxan-4-ylamino)cyclohexyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one;N-(6-oxospiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-2-yl)piperidine-3-carboxamide;2-(piperidin-3-ylamino)spiro[7,8-dihydropurino[9,8-a]pyrazine-9,1'-cyclohexane]-6-thione

C109H148N30O6S2 — CID 157284487

IUPAC2-[(5-methylfuran-2-yl)methylamino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-(4-methylpiperazin-1-yl)cyclohexyl]amino]spiro[7,8-dihydropurino[9,8-a]pyrazine-9,1'-cyclohexane]-6-thione;4-[[4-(oxan-4-ylamino)cyclohexyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one;N-(6-oxospiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-2-yl)piperidine-3-carboxamide;2-(piperidin-3-ylamino)spiro[7,8-dihydropurino[9,8-a]pyrazine-9,1'-cyclohexane]-6-thione
SMILESCN1CCN(C2CCC(Nc3ncc4nc5n(c4n3)C3(CCCCC3)CNC5=S)CC2)CC1.Cc1ccc(CNc2ncc3cc4n(c3n2)C2(CCCCC2)CCC4=O)o1.O=C1CCC2(CCCCC2)n2c1cc1cnc(NC(=O)C3CCCNC3)nc12.O=C1NCC2(CCCCC2)n2c1cc1cnc(NC3CCC(NC4CCOCC4)CC3)nc12.S=C1NCC2(CCCCC2)n2c1nc1cnc(NC3CCCNC3)nc12
InChIInChI=1S/C25H36N6O2.C24H36N8S.C21H27N5O2.C21H24N4O2.C18H25N7S/c32-23-21-14-17-15-26-24(30-22(17)31(21)25(16-27-23)10-2-1-3-11-25)29-19-6-4-18(5-7-19)28-20-8-12-33-13-9-20;1-30-11-13-31(14-12-30)18-7-5-17(6-8-18)27-23-25-15-19-20(29-23)32-21(28-19)22(33)26-16-24(32)9-3-2-4-10-24;27-17-6-9-21(7-2-1-3-8-21)26-16(17)11-15-13-23-20(24-18(15)26)25-19(28)14-5-4-10-22-12-14;1-14-5-6-16(27-14)13-23-20-22-12-15-11-17-18(26)7-10-21(8-3-2-4-9-21)25(17)19(15)24-20;26-16-15-23-13-10-20-17(22-12-5-4-8-19-9-12)24-14(13)25(15)18(11-21-16)6-2-1-3-7-18/h14-15,18-20,28H,1-13,16H2,(H,27,32)(H,26,29,30);15,17-18H,2-14,16H2,1H3,(H,26,33)(H,25,27,29);11,13-14,22H,1-10,12H2,(H,23,24,25,28);5-6,11-12H,2-4,7-10,13H2,1H3,(H,22,23,24);10,12,19H,1-9,11H2,(H,21,26)(H,20,22,24)
InChIKeyBABFSZHTHMHORV-UHFFFAOYSA-N
MW2038.72 g/mol
LogP15.58
Rot. Bonds14

About 2-[(5-methylfuran-2-yl)methylamino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-(4-methylpiperazin-1-yl)cyclohexyl]amino]spiro[7,8-dihydropurino[9,8-a]pyrazine-9,1'-cyclohexane]-6-thione;4-[[4-(oxan-4-ylamino)cyclohexyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one;N-(6-oxospiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-2-yl)piperidine-3-carboxamide;2-(piperidin-3-ylamino)spiro[7,8-dihydropurino[9,8-a]pyrazine-9,1'-cyclohexane]-6-thione

2-[(5-methylfuran-2-yl)methylamino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-(4-methylpiperazin-1-yl)cyclohexyl]amino]spiro[7,8-dihydropurino[9,8-a]pyrazine-9,1'-cyclohexane]-6-thione;4-[[4-(oxan-4-ylamino)cyclohexyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one;N-(6-oxospiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-2-yl)piperidine-3-carboxamide;2-(piperidin-3-ylamino)spiro[7,8-dihydropurino[9,8-a]pyrazine-9,1'-cyclohexane]-6-thione (PubChem CID 157284487) has the molecular formula C109H148N30O6S2 and a molecular weight of 2038.72 g/mol. Its IUPAC name is 2-[(5-methylfuran-2-yl)methylamino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-(4-methylpiperazin-1-yl)cyclohexyl]amino]spiro[7,8-dihydropurino[9,8-a]pyrazine-9,1'-cyclohexane]-6-thione;4-[[4-(oxan-4-ylamino)cyclohexyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one;N-(6-oxospiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-2-yl)piperidine-3-carboxamide;2-(piperidin-3-ylamino)spiro[7,8-dihydropurino[9,8-a]pyrazine-9,1'-cyclohexane]-6-thione.

Molecular Properties

Compound Name2-[(5-methylfuran-2-yl)methylamino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-(4-methylpiperazin-1-yl)cyclohexyl]amino]spiro[7,8-dihydropurino[9,8-a]pyrazine-9,1'-cyclohexane]-6-thione;4-[[4-(oxan-4-ylamino)cyclohexyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one;N-(6-oxospiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-2-yl)piperidine-3-carboxamide;2-(piperidin-3-ylamino)spiro[7,8-dihydropurino[9,8-a]pyrazine-9,1'-cyclohexane]-6-thione
PubChem CID157284487
Molecular FormulaC109H148N30O6S2
Molecular Weight2038.72 g/mol
Exact Mass2037.16
IUPAC Name2-[(5-methylfuran-2-yl)methylamino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-(4-methylpiperazin-1-yl)cyclohexyl]amino]spiro[7,8-dihydropurino[9,8-a]pyrazine-9,1'-cyclohexane]-6-thione;4-[[4-(oxan-4-ylamino)cyclohexyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one;N-(6-oxospiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-2-yl)piperidine-3-carboxamide;2-(piperidin-3-ylamino)spiro[7,8-dihydropurino[9,8-a]pyrazine-9,1'-cyclohexane]-6-thione
SMILESCN1CCN(C2CCC(Nc3ncc4nc5n(c4n3)C3(CCCCC3)CNC5=S)CC2)CC1.Cc1ccc(CNc2ncc3cc4n(c3n2)C2(CCCCC2)CCC4=O)o1.O=C1CCC2(CCCCC2)n2c1cc1cnc(NC(=O)C3CCCNC3)nc12.O=C1NCC2(CCCCC2)n2c1cc1cnc(NC3CCC(NC4CCOCC4)CC3)nc12.S=C1NCC2(CCCCC2)n2c1nc1cnc(NC3CCCNC3)nc12
InChIInChI=1S/C25H36N6O2.C24H36N8S.C21H27N5O2.C21H24N4O2.C18H25N7S/c32-23-21-14-17-15-26-24(30-22(17)31(21)25(16-27-23)10-2-1-3-11-25)29-19-6-4-18(5-7-19)28-20-8-12-33-13-9-20;1-30-11-13-31(14-12-30)18-7-5-17(6-8-18)27-23-25-15-19-20(29-23)32-21(28-19)22(33)26-16-24(32)9-3-2-4-10-24;27-17-6-9-21(7-2-1-3-8-21)26-16(17)11-15-13-23-20(24-18(15)26)25-19(28)14-5-4-10-22-12-14;1-14-5-6-16(27-14)13-23-20-22-12-15-11-17-18(26)7-10-21(8-3-2-4-9-21)25(17)19(15)24-20;26-16-15-23-13-10-20-17(22-12-5-4-8-19-9-12)24-14(13)25(15)18(11-21-16)6-2-1-3-7-18/h14-15,18-20,28H,1-13,16H2,(H,27,32)(H,26,29,30);15,17-18H,2-14,16H2,1H3,(H,26,33)(H,25,27,29);11,13-14,22H,1-10,12H2,(H,23,24,25,28);5-6,11-12H,2-4,7-10,13H2,1H3,(H,22,23,24);10,12,19H,1-9,11H2,(H,21,26)(H,20,22,24)
InChIKeyBABFSZHTHMHORV-UHFFFAOYSA-N
XLogP15.58
TPSA408.79 Ų
H-Bond Donors11
H-Bond Acceptors34
Rotatable Bonds14
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002038.72
LogP ≤ 515.58
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[(5-methylfuran-2-yl)methylamino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-(4-methylpiperazin-1-yl)cyclohexyl]amino]spiro[7,8-dihydropurino[9,8-a]pyrazine-9,1'-cyclohexane]-6-thione;4-[[4-(oxan-4-ylamino)cyclohexyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one;N-(6-oxospiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-2-yl)piperidine-3-carboxamide;2-(piperidin-3-ylamino)spiro[7,8-dihydropurino[9,8-a]pyrazine-9,1'-cyclohexane]-6-thione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methylfuran-2-yl)methylamino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-(4-methylpiperazin-1-yl)cyclohexyl]amino]spiro[7,8-dihydropurino[9,8-a]pyrazine-9,1'-cyclohexane]-6-thione;4-[[4-(oxan-4-ylamino)cyclohexyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one;N-(6-oxospiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-2-yl)piperidine-3-carboxamide;2-(piperidin-3-ylamino)spiro[7,8-dihydropurino[9,8-a]pyrazine-9,1'-cyclohexane]-6-thione?
The IUPAC name of 2-[(5-methylfuran-2-yl)methylamino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-(4-methylpiperazin-1-yl)cyclohexyl]amino]spiro[7,8-dihydropurino[9,8-a]pyrazine-9,1'-cyclohexane]-6-thione;4-[[4-(oxan-4-ylamino)cyclohexyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one;N-(6-oxospiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-2-yl)piperidine-3-carboxamide;2-(piperidin-3-ylamino)spiro[7,8-dihydropurino[9,8-a]pyrazine-9,1'-cyclohexane]-6-thione (CID 157284487) is 2-[(5-methylfuran-2-yl)methylamino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-(4-methylpiperazin-1-yl)cyclohexyl]amino]spiro[7,8-dihydropurino[9,8-a]pyrazine-9,1'-cyclohexane]-6-thione;4-[[4-(oxan-4-ylamino)cyclohexyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one;N-(6-oxospiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-2-yl)piperidine-3-carboxamide;2-(piperidin-3-ylamino)spiro[7,8-dihydropurino[9,8-a]pyrazine-9,1'-cyclohexane]-6-thione.
What is the SMILES notation for 2-[(5-methylfuran-2-yl)methylamino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-(4-methylpiperazin-1-yl)cyclohexyl]amino]spiro[7,8-dihydropurino[9,8-a]pyrazine-9,1'-cyclohexane]-6-thione;4-[[4-(oxan-4-ylamino)cyclohexyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one;N-(6-oxospiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-2-yl)piperidine-3-carboxamide;2-(piperidin-3-ylamino)spiro[7,8-dihydropurino[9,8-a]pyrazine-9,1'-cyclohexane]-6-thione?
The canonical SMILES for 2-[(5-methylfuran-2-yl)methylamino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-(4-methylpiperazin-1-yl)cyclohexyl]amino]spiro[7,8-dihydropurino[9,8-a]pyrazine-9,1'-cyclohexane]-6-thione;4-[[4-(oxan-4-ylamino)cyclohexyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one;N-(6-oxospiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-2-yl)piperidine-3-carboxamide;2-(piperidin-3-ylamino)spiro[7,8-dihydropurino[9,8-a]pyrazine-9,1'-cyclohexane]-6-thione is CN1CCN(C2CCC(Nc3ncc4nc5n(c4n3)C3(CCCCC3)CNC5=S)CC2)CC1.Cc1ccc(CNc2ncc3cc4n(c3n2)C2(CCCCC2)CCC4=O)o1.O=C1CCC2(CCCCC2)n2c1cc1cnc(NC(=O)C3CCCNC3)nc12.O=C1NCC2(CCCCC2)n2c1cc1cnc(NC3CCC(NC4CCOCC4)CC3)nc12.S=C1NCC2(CCCCC2)n2c1nc1cnc(NC3CCCNC3)nc12.
What is the InChIKey of 2-[(5-methylfuran-2-yl)methylamino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-(4-methylpiperazin-1-yl)cyclohexyl]amino]spiro[7,8-dihydropurino[9,8-a]pyrazine-9,1'-cyclohexane]-6-thione;4-[[4-(oxan-4-ylamino)cyclohexyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one;N-(6-oxospiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-2-yl)piperidine-3-carboxamide;2-(piperidin-3-ylamino)spiro[7,8-dihydropurino[9,8-a]pyrazine-9,1'-cyclohexane]-6-thione?
The InChIKey is BABFSZHTHMHORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O2.C24H36N8S.C21H27N5O2.C21H24N4O2.C18H25N7S/c32-23-21-14-17-15-26-24(30-22(17)31(21)25(16-27-23)10-2-1-3-11-25)29-19-6-4-18(5-7-19)28-20-8-12-33-13-9-20;1-30-11-13-31(14-12-30)18-7-5-17(6-8-18)27-23-25-15-19-20(29-23)32-21(28-19)22(33)26-16-24(32)9-3-2-4-10-24;27-17-6-9-21(7-2-1-3-8-21)26-16(17)11-15-13-23-20(24-18(15)26)25-19(28)14-5-4-10-22-12-14;1-14-5-6-16(27-14)13-23-20-22-12-15-11-17-18(26)7-10-21(8-3-2-4-9-21)25(17)19(15)24-20;26-16-15-23-13-10-20-17(22-12-5-4-8-19-9-12)24-14(13)25(15)18(11-21-16)6-2-1-3-7-18/h14-15,18-20,28H,1-13,16H2,(H,27,32)(H,26,29,30);15,17-18H,2-14,16H2,1H3,(H,26,33)(H,25,27,29);11,13-14,22H,1-10,12H2,(H,23,24,25,28);5-6,11-12H,2-4,7-10,13H2,1H3,(H,22,23,24);10,12,19H,1-9,11H2,(H,21,26)(H,20,22,24).
What are the key properties of 2-[(5-methylfuran-2-yl)methylamino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-(4-methylpiperazin-1-yl)cyclohexyl]amino]spiro[7,8-dihydropurino[9,8-a]pyrazine-9,1'-cyclohexane]-6-thione;4-[[4-(oxan-4-ylamino)cyclohexyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one;N-(6-oxospiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-2-yl)piperidine-3-carboxamide;2-(piperidin-3-ylamino)spiro[7,8-dihydropurino[9,8-a]pyrazine-9,1'-cyclohexane]-6-thione?
2-[(5-methylfuran-2-yl)methylamino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-(4-methylpiperazin-1-yl)cyclohexyl]amino]spiro[7,8-dihydropurino[9,8-a]pyrazine-9,1'-cyclohexane]-6-thione;4-[[4-(oxan-4-ylamino)cyclohexyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one;N-(6-oxospiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-2-yl)piperidine-3-carboxamide;2-(piperidin-3-ylamino)spiro[7,8-dihydropurino[9,8-a]pyrazine-9,1'-cyclohexane]-6-thione has a molecular weight of 2038.72 g/mol, XLogP of 15.58, 14 rotatable bonds, 11 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methylfuran-2-yl)methylamino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-(4-methylpiperazin-1-yl)cyclohexyl]amino]spiro[7,8-dihydropurino[9,8-a]pyrazine-9,1'-cyclohexane]-6-thione;4-[[4-(oxan-4-ylamino)cyclohexyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one;N-(6-oxospiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-2-yl)piperidine-3-carboxamide;2-(piperidin-3-ylamino)spiro[7,8-dihydropurino[9,8-a]pyrazine-9,1'-cyclohexane]-6-thione is sourced from PubChem (CID 157284487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).