2-[[4-[4-(cyclopentylmethyl)piperazin-1-yl]cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-[4-[cyclopropyl(difluoro)methyl]piperazin-1-yl]cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one

C89H126F2N18O4 — CID 159221722

About 2-[[4-[4-(cyclopentylmethyl)piperazin-1-yl]cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-[4-[cyclopropyl(difluoro)methyl]piperazin-1-yl]cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one

2-[[4-[4-(cyclopentylmethyl)piperazin-1-yl]cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-[4-[cyclopropyl(difluoro)methyl]piperazin-1-yl]cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one (PubChem CID 159221722) has the molecular formula C89H126F2N18O4 and a molecular weight of 1550.10 g/mol. Its IUPAC name is 2-[[4-[4-(cyclopentylmethyl)piperazin-1-yl]cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-[4-[cyclopropyl(difluoro)methyl]piperazin-1-yl]cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one.

Molecular Properties

• Compound Name: 2-[[4-[4-(cyclopentylmethyl)piperazin-1-yl]cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-[4-[cyclopropyl(difluoro)methyl]piperazin-1-yl]cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one
• PubChem CID: 159221722
• Molecular Formula: C89H126F2N18O4
• Molecular Weight: 1550.10 g/mol
• Exact Mass: 1549.02
• IUPAC Name: 2-[[4-[4-(cyclopentylmethyl)piperazin-1-yl]cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-[4-[cyclopropyl(difluoro)methyl]piperazin-1-yl]cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one
• SMILES: O=C1CCC2(CCCCC2)n2c1cc1cnc(NC3CCC(N4CCN(C(=O)C5CC5)CC4)CC3)nc12.O=C1CCC2(CCCCC2)n2c1cc1cnc(NC3CCC(N4CCN(C(F)(F)C5CC5)CC4)CC3)nc12.O=C1CCC2(CCCCC2)n2c1cc1cnc(NC3CCC(N4CCN(CC5CCCC5)CC4)CC3)nc12
• InChI: InChI=1S/C31H46N6O.C29H40F2N6O.C29H40N6O2/c38-28-12-15-31(13-4-1-5-14-31)37-27(28)20-24-21-32-30(34-29(24)37)33-25-8-10-26(11-9-25)36-18-16-35(17-19-36)22-23-6-2-3-7-23;30-29(31,21-4-5-21)36-16-14-35(15-17-36)23-8-6-22(7-9-23)33-27-32-19-20-18-24-25(38)10-13-28(11-2-1-3-12-28)37(24)26(20)34-27;36-25-10-13-29(11-2-1-3-12-29)35-24(25)18-21-19-30-28(32-26(21)35)31-22-6-8-23(9-7-22)33-14-16-34(17-15-33)27(37)20-4-5-20/h20-21,23,25-26H,1-19,22H2,(H,32,33,34);18-19,21-23H,1-17H2,(H,32,33,34);18-20,22-23H,1-17H2,(H,30,31,32)
• InChIKey: KRTVEGKSMHYLAI-UHFFFAOYSA-N
• XLogP: 15.35
• TPSA: 215.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1550.10
LogP ≤ 5	15.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(cyclopentylmethyl)piperazin-1-yl]cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-[4-[cyclopropyl(difluoro)methyl]piperazin-1-yl]cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one?

The IUPAC name of 2-[[4-[4-(cyclopentylmethyl)piperazin-1-yl]cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-[4-[cyclopropyl(difluoro)methyl]piperazin-1-yl]cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one (CID 159221722) is 2-[[4-[4-(cyclopentylmethyl)piperazin-1-yl]cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-[4-[cyclopropyl(difluoro)methyl]piperazin-1-yl]cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one.

What is the SMILES notation for 2-[[4-[4-(cyclopentylmethyl)piperazin-1-yl]cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-[4-[cyclopropyl(difluoro)methyl]piperazin-1-yl]cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one?

The canonical SMILES for 2-[[4-[4-(cyclopentylmethyl)piperazin-1-yl]cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-[4-[cyclopropyl(difluoro)methyl]piperazin-1-yl]cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one is O=C1CCC2(CCCCC2)n2c1cc1cnc(NC3CCC(N4CCN(C(=O)C5CC5)CC4)CC3)nc12.O=C1CCC2(CCCCC2)n2c1cc1cnc(NC3CCC(N4CCN(C(F)(F)C5CC5)CC4)CC3)nc12.O=C1CCC2(CCCCC2)n2c1cc1cnc(NC3CCC(N4CCN(CC5CCCC5)CC4)CC3)nc12.

What is the InChIKey of 2-[[4-[4-(cyclopentylmethyl)piperazin-1-yl]cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-[4-[cyclopropyl(difluoro)methyl]piperazin-1-yl]cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one?

The InChIKey is KRTVEGKSMHYLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N6O.C29H40F2N6O.C29H40N6O2/c38-28-12-15-31(13-4-1-5-14-31)37-27(28)20-24-21-32-30(34-29(24)37)33-25-8-10-26(11-9-25)36-18-16-35(17-19-36)22-23-6-2-3-7-23;30-29(31,21-4-5-21)36-16-14-35(15-17-36)23-8-6-22(7-9-23)33-27-32-19-20-18-24-25(38)10-13-28(11-2-1-3-12-28)37(24)26(20)34-27;36-25-10-13-29(11-2-1-3-12-29)35-24(25)18-21-19-30-28(32-26(21)35)31-22-6-8-23(9-7-22)33-14-16-34(17-15-33)27(37)20-4-5-20/h20-21,23,25-26H,1-19,22H2,(H,32,33,34);18-19,21-23H,1-17H2,(H,32,33,34);18-20,22-23H,1-17H2,(H,30,31,32).

What are the key properties of 2-[[4-[4-(cyclopentylmethyl)piperazin-1-yl]cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-[4-[cyclopropyl(difluoro)methyl]piperazin-1-yl]cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one?

2-[[4-[4-(cyclopentylmethyl)piperazin-1-yl]cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-[4-[cyclopropyl(difluoro)methyl]piperazin-1-yl]cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one has a molecular weight of 1550.10 g/mol, XLogP of 15.35, 14 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-(cyclopentylmethyl)piperazin-1-yl]cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one;2-[[4-[4-[cyclopropyl(difluoro)methyl]piperazin-1-yl]cyclohexyl]amino]spiro[7,8-dihydropyrimido[5,4-b]indolizine-9,1'-cyclohexane]-6-one is sourced from PubChem (CID 159221722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).