tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-[4-[3-(2-piperazin-1-ylethoxy)propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;N,N-diethylethanamine;4-[4-[2-[3-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]-4-oxobutanoic acid;oxolane-2,5-dione

C65H109N15O16 — CID 158124629

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-[4-[3-(2-piperazin-1-ylethoxy)propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;N,N-diethylethanamine;4-[4-[2-[3-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]-4-oxobutanoic acid;oxolane-2,5-dione

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-[4-[3-(2-piperazin-1-ylethoxy)propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;N,N-diethylethanamine;4-[4-[2-[3-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]-4-oxobutanoic acid;oxolane-2,5-dione (PubChem CID 158124629) has the molecular formula C65H109N15O16 and a molecular weight of 1356.68 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-[4-[3-(2-piperazin-1-ylethoxy)propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;N,N-diethylethanamine;4-[4-[2-[3-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]-4-oxobutanoic acid;oxolane-2,5-dione.

Molecular Properties

• Compound Name: tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-[4-[3-(2-piperazin-1-ylethoxy)propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;N,N-diethylethanamine;4-[4-[2-[3-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]-4-oxobutanoic acid;oxolane-2,5-dione
• PubChem CID: 158124629
• Molecular Formula: C65H109N15O16
• Molecular Weight: 1356.68 g/mol
• Exact Mass: 1355.82
• IUPAC Name: tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-[4-[3-(2-piperazin-1-ylethoxy)propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;N,N-diethylethanamine;4-[4-[2-[3-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]-4-oxobutanoic acid;oxolane-2,5-dione
• SMILES: CC(C)(C)OC(=O)N(Cc1cnc(N2CCN(C(=O)CCOCCN3CCNCC3)CC2)nc1)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)NCc1cnc(N2CCN(C(=O)CCOCCN3CCN(C(=O)CCC(=O)O)CC3)CC2)nc1.CCN(CC)CC.O=C1CCC(=O)O1
• InChI: InChI=1S/C28H47N7O6.C27H43N7O7.C6H15N.C4H4O3/c1-27(2,3)40-25(37)35(26(38)41-28(4,5)6)21-22-19-30-24(31-20-22)34-14-12-33(13-15-34)23(36)7-17-39-18-16-32-10-8-29-9-11-32;1-27(2,3)41-26(39)30-20-21-18-28-25(29-19-21)34-13-11-33(12-14-34)23(36)6-16-40-17-15-31-7-9-32(10-8-31)22(35)4-5-24(37)38;1-4-7(5-2)6-3;5-3-1-2-4(6)7-3/h19-20,29H,7-18,21H2,1-6H3;18-19H,4-17,20H2,1-3H3,(H,30,39)(H,37,38);4-6H2,1-3H3;1-2H2
• InChIKey: FRZZXCXPDNPIFW-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 334.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 24
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1356.68
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-[4-[3-(2-piperazin-1-ylethoxy)propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;N,N-diethylethanamine;4-[4-[2-[3-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]-4-oxobutanoic acid;oxolane-2,5-dione?

The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-[4-[3-(2-piperazin-1-ylethoxy)propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;N,N-diethylethanamine;4-[4-[2-[3-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]-4-oxobutanoic acid;oxolane-2,5-dione (CID 158124629) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-[4-[3-(2-piperazin-1-ylethoxy)propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;N,N-diethylethanamine;4-[4-[2-[3-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]-4-oxobutanoic acid;oxolane-2,5-dione.

What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-[4-[3-(2-piperazin-1-ylethoxy)propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;N,N-diethylethanamine;4-[4-[2-[3-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]-4-oxobutanoic acid;oxolane-2,5-dione?

The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-[4-[3-(2-piperazin-1-ylethoxy)propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;N,N-diethylethanamine;4-[4-[2-[3-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]-4-oxobutanoic acid;oxolane-2,5-dione is CC(C)(C)OC(=O)N(Cc1cnc(N2CCN(C(=O)CCOCCN3CCNCC3)CC2)nc1)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)NCc1cnc(N2CCN(C(=O)CCOCCN3CCN(C(=O)CCC(=O)O)CC3)CC2)nc1.CCN(CC)CC.O=C1CCC(=O)O1.

What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-[4-[3-(2-piperazin-1-ylethoxy)propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;N,N-diethylethanamine;4-[4-[2-[3-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]-4-oxobutanoic acid;oxolane-2,5-dione?

The InChIKey is FRZZXCXPDNPIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N7O6.C27H43N7O7.C6H15N.C4H4O3/c1-27(2,3)40-25(37)35(26(38)41-28(4,5)6)21-22-19-30-24(31-20-22)34-14-12-33(13-15-34)23(36)7-17-39-18-16-32-10-8-29-9-11-32;1-27(2,3)41-26(39)30-20-21-18-28-25(29-19-21)34-13-11-33(12-14-34)23(36)6-16-40-17-15-31-7-9-32(10-8-31)22(35)4-5-24(37)38;1-4-7(5-2)6-3;5-3-1-2-4(6)7-3/h19-20,29H,7-18,21H2,1-6H3;18-19H,4-17,20H2,1-3H3,(H,30,39)(H,37,38);4-6H2,1-3H3;1-2H2.

What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-[4-[3-(2-piperazin-1-ylethoxy)propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;N,N-diethylethanamine;4-[4-[2-[3-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]-4-oxobutanoic acid;oxolane-2,5-dione?

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-[4-[3-(2-piperazin-1-ylethoxy)propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;N,N-diethylethanamine;4-[4-[2-[3-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]-4-oxobutanoic acid;oxolane-2,5-dione has a molecular weight of 1356.68 g/mol, XLogP of 3.87, 24 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-[4-[3-(2-piperazin-1-ylethoxy)propanoyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;N,N-diethylethanamine;4-[4-[2-[3-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]-4-oxobutanoic acid;oxolane-2,5-dione is sourced from PubChem (CID 158124629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).