[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-cyclohexylmethanone;tert-butyl N-[[4-[[[4-amino-6-[4-(cyclohexanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-[[4-[[(4-amino-6-piperazin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;cyclohexanecarbaldehyde;methane;pentatriacontaiodide

C117H188I35N24O11-35 — CID 158298498

About [4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-cyclohexylmethanone;tert-butyl N-[[4-[[[4-amino-6-[4-(cyclohexanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-[[4-[[(4-amino-6-piperazin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;cyclohexanecarbaldehyde;methane;pentatriacontaiodide

[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-cyclohexylmethanone;tert-butyl N-[[4-[[[4-amino-6-[4-(cyclohexanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-[[4-[[(4-amino-6-piperazin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;cyclohexanecarbaldehyde;methane;pentatriacontaiodide (PubChem CID 158298498) has the molecular formula C117H188I35N24O11-35 and a molecular weight of 6548.59 g/mol. Its IUPAC name is [4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-cyclohexylmethanone;tert-butyl N-[[4-[[[4-amino-6-[4-(cyclohexanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-[[4-[[(4-amino-6-piperazin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;cyclohexanecarbaldehyde;methane;pentatriacontaiodide.

Molecular Properties

• Compound Name: [4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-cyclohexylmethanone;tert-butyl N-[[4-[[[4-amino-6-[4-(cyclohexanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-[[4-[[(4-amino-6-piperazin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;cyclohexanecarbaldehyde;methane;pentatriacontaiodide
• PubChem CID: 158298498
• Molecular Formula: C117H188I35N24O11-35
• Molecular Weight: 6548.59 g/mol
• Exact Mass: 6547.16
• IUPAC Name: [4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-cyclohexylmethanone;tert-butyl N-[[4-[[[4-amino-6-[4-(cyclohexanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-[[4-[[(4-amino-6-piperazin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;cyclohexanecarbaldehyde;methane;pentatriacontaiodide
• SMILES: C.CC(C)(C)OC(=O)N(CCCN(C(=O)OC(C)(C)C)C1CCCCC1)Cc1ccc(CNc2nc(N)cc(N3CCN(C(=O)C4CCCCC4)CC3)n2)cc1.CC(C)(C)OC(=O)N(CCCN(C(=O)OC(C)(C)C)C1CCCCC1)Cc1ccc(CNc2nc(N)cc(N3CCNCC3)n2)cc1.Nc1cc(N2CCN(C(=O)C3CCCCC3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.O=CC1CCCCC1.[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-]
• InChI: InChI=1S/C42H66N8O5.C35H56N8O4.C32H50N8O.C7H12O.CH4.35HI/c1-41(2,3)54-39(52)49(22-13-23-50(34-16-11-8-12-17-34)40(53)55-42(4,5)6)30-32-20-18-31(19-21-32)29-44-38-45-35(43)28-36(46-38)47-24-26-48(27-25-47)37(51)33-14-9-7-10-15-33;1-34(2,3)46-32(44)42(19-10-20-43(28-11-8-7-9-12-28)33(45)47-35(4,5)6)25-27-15-13-26(14-16-27)24-38-31-39-29(36)23-30(40-31)41-21-17-37-18-22-41;33-29-22-30(39-18-20-40(21-19-39)31(41)27-8-3-1-4-9-27)38-32(37-29)36-24-26-14-12-25(13-15-26)23-34-16-7-17-35-28-10-5-2-6-11-28;8-6-7-4-2-1-3-5-7;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h18-21,28,33-34H,7-17,22-27,29-30H2,1-6H3,(H3,43,44,45,46);13-16,23,28,37H,7-12,17-22,24-25H2,1-6H3,(H3,36,38,39,40);12-15,22,27-28,34-35H,1-11,16-21,23-24H2,(H3,33,36,37,38);6-7H,1-5H2;1H4;35*1H/p-35
• InChIKey: DLMHHNASCMCFJS-UHFFFAOYSA-A
• XLogP: -84.78
• TPSA: 413.15 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 29
• Rotatable Bonds: 36
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	6548.59
LogP ≤ 5	-84.78
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-cyclohexylmethanone;tert-butyl N-[[4-[[[4-amino-6-[4-(cyclohexanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-[[4-[[(4-amino-6-piperazin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;cyclohexanecarbaldehyde;methane;pentatriacontaiodide?

The IUPAC name of [4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-cyclohexylmethanone;tert-butyl N-[[4-[[[4-amino-6-[4-(cyclohexanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-[[4-[[(4-amino-6-piperazin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;cyclohexanecarbaldehyde;methane;pentatriacontaiodide (CID 158298498) is [4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-cyclohexylmethanone;tert-butyl N-[[4-[[[4-amino-6-[4-(cyclohexanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-[[4-[[(4-amino-6-piperazin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;cyclohexanecarbaldehyde;methane;pentatriacontaiodide.

What is the SMILES notation for [4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-cyclohexylmethanone;tert-butyl N-[[4-[[[4-amino-6-[4-(cyclohexanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-[[4-[[(4-amino-6-piperazin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;cyclohexanecarbaldehyde;methane;pentatriacontaiodide?

The canonical SMILES for [4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-cyclohexylmethanone;tert-butyl N-[[4-[[[4-amino-6-[4-(cyclohexanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-[[4-[[(4-amino-6-piperazin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;cyclohexanecarbaldehyde;methane;pentatriacontaiodide is C.CC(C)(C)OC(=O)N(CCCN(C(=O)OC(C)(C)C)C1CCCCC1)Cc1ccc(CNc2nc(N)cc(N3CCN(C(=O)C4CCCCC4)CC3)n2)cc1.CC(C)(C)OC(=O)N(CCCN(C(=O)OC(C)(C)C)C1CCCCC1)Cc1ccc(CNc2nc(N)cc(N3CCNCC3)n2)cc1.Nc1cc(N2CCN(C(=O)C3CCCCC3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.O=CC1CCCCC1.[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].

What is the InChIKey of [4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-cyclohexylmethanone;tert-butyl N-[[4-[[[4-amino-6-[4-(cyclohexanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-[[4-[[(4-amino-6-piperazin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;cyclohexanecarbaldehyde;methane;pentatriacontaiodide?

The InChIKey is DLMHHNASCMCFJS-UHFFFAOYSA-A. The full InChI is InChI=1S/C42H66N8O5.C35H56N8O4.C32H50N8O.C7H12O.CH4.35HI/c1-41(2,3)54-39(52)49(22-13-23-50(34-16-11-8-12-17-34)40(53)55-42(4,5)6)30-32-20-18-31(19-21-32)29-44-38-45-35(43)28-36(46-38)47-24-26-48(27-25-47)37(51)33-14-9-7-10-15-33;1-34(2,3)46-32(44)42(19-10-20-43(28-11-8-7-9-12-28)33(45)47-35(4,5)6)25-27-15-13-26(14-16-27)24-38-31-39-29(36)23-30(40-31)41-21-17-37-18-22-41;33-29-22-30(39-18-20-40(21-19-39)31(41)27-8-3-1-4-9-27)38-32(37-29)36-24-26-14-12-25(13-15-26)23-34-16-7-17-35-28-10-5-2-6-11-28;8-6-7-4-2-1-3-5-7;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h18-21,28,33-34H,7-17,22-27,29-30H2,1-6H3,(H3,43,44,45,46);13-16,23,28,37H,7-12,17-22,24-25H2,1-6H3,(H3,36,38,39,40);12-15,22,27-28,34-35H,1-11,16-21,23-24H2,(H3,33,36,37,38);6-7H,1-5H2;1H4;35*1H/p-35.

What are the key properties of [4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-cyclohexylmethanone;tert-butyl N-[[4-[[[4-amino-6-[4-(cyclohexanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-[[4-[[(4-amino-6-piperazin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;cyclohexanecarbaldehyde;methane;pentatriacontaiodide?

[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-cyclohexylmethanone;tert-butyl N-[[4-[[[4-amino-6-[4-(cyclohexanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-[[4-[[(4-amino-6-piperazin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;cyclohexanecarbaldehyde;methane;pentatriacontaiodide has a molecular weight of 6548.59 g/mol, XLogP of -84.78, 36 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-cyclohexylmethanone;tert-butyl N-[[4-[[[4-amino-6-[4-(cyclohexanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-[[4-[[(4-amino-6-piperazin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]methyl]-N-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;cyclohexanecarbaldehyde;methane;pentatriacontaiodide is sourced from PubChem (CID 158298498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).