1-[4-[2-(aminomethyl)morpholin-4-yl]-9H-pyrimido[4,5-b]indol-7-yl]ethanone;methyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indole-7-carboxylate;N'-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)ethane-1,2-diamine;[4-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]methanamine;1-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)piperidin-4-amine;[1-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)piperidin-4-yl]methanamine;N'-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)propane-1,3-diamine

C115H137N35O8 — CID 159319857

About 1-[4-[2-(aminomethyl)morpholin-4-yl]-9H-pyrimido[4,5-b]indol-7-yl]ethanone;methyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indole-7-carboxylate;N'-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)ethane-1,2-diamine;[4-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]methanamine;1-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)piperidin-4-amine;[1-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)piperidin-4-yl]methanamine;N'-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)propane-1,3-diamine

1-[4-[2-(aminomethyl)morpholin-4-yl]-9H-pyrimido[4,5-b]indol-7-yl]ethanone;methyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indole-7-carboxylate;N'-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)ethane-1,2-diamine;[4-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]methanamine;1-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)piperidin-4-amine;[1-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)piperidin-4-yl]methanamine;N'-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)propane-1,3-diamine (PubChem CID 159319857) has the molecular formula C115H137N35O8 and a molecular weight of 2137.60 g/mol. Its IUPAC name is 1-[4-[2-(aminomethyl)morpholin-4-yl]-9H-pyrimido[4,5-b]indol-7-yl]ethanone;methyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indole-7-carboxylate;N'-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)ethane-1,2-diamine;[4-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]methanamine;1-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)piperidin-4-amine;[1-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)piperidin-4-yl]methanamine;N'-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)propane-1,3-diamine.

Molecular Properties

• Compound Name: 1-[4-[2-(aminomethyl)morpholin-4-yl]-9H-pyrimido[4,5-b]indol-7-yl]ethanone;methyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indole-7-carboxylate;N'-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)ethane-1,2-diamine;[4-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]methanamine;1-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)piperidin-4-amine;[1-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)piperidin-4-yl]methanamine;N'-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)propane-1,3-diamine
• PubChem CID: 159319857
• Molecular Formula: C115H137N35O8
• Molecular Weight: 2137.60 g/mol
• Exact Mass: 2136.14
• IUPAC Name: 1-[4-[2-(aminomethyl)morpholin-4-yl]-9H-pyrimido[4,5-b]indol-7-yl]ethanone;methyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indole-7-carboxylate;N'-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)ethane-1,2-diamine;[4-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]methanamine;1-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)piperidin-4-amine;[1-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)piperidin-4-yl]methanamine;N'-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)propane-1,3-diamine
• SMILES: CC(=O)c1ccc2c(c1)[nH]c1ncnc(N3CCOC(CN)C3)c12.COC(=O)c1ccc2c(c1)[nH]c1ncnc(N3CCOC(CNC(=O)OC(C)(C)C)C3)c12.Cc1ccc2c(c1)[nH]c1ncnc(N3CCC(CN)CC3)c12.Cc1ccc2c(c1)[nH]c1ncnc(N3CCC(N)CC3)c12.Cc1ccc2c(c1)[nH]c1ncnc(N3CCOC(CN)C3)c12.Cc1ccc2c(c1)[nH]c1ncnc(NCCCN)c12.Cc1ccc2c(c1)[nH]c1ncnc(NCCN)c12
• InChI: InChI=1S/C22H27N5O5.C17H19N5O2.C17H21N5.C16H19N5O.C16H19N5.C14H17N5.C13H15N5/c1-22(2,3)32-21(29)23-10-14-11-27(7-8-31-14)19-17-15-6-5-13(20(28)30-4)9-16(15)26-18(17)24-12-25-19;1-10(23)11-2-3-13-14(6-11)21-16-15(13)17(20-9-19-16)22-4-5-24-12(7-18)8-22;1-11-2-3-13-14(8-11)21-16-15(13)17(20-10-19-16)22-6-4-12(9-18)5-7-22;1-10-2-3-12-13(6-10)20-15-14(12)16(19-9-18-15)21-4-5-22-11(7-17)8-21;1-10-2-3-12-13(8-10)20-15-14(12)16(19-9-18-15)21-6-4-11(17)5-7-21;1-9-3-4-10-11(7-9)19-14-12(10)13(17-8-18-14)16-6-2-5-15;1-8-2-3-9-10(6-8)18-13-11(9)12(15-5-4-14)16-7-17-13/h5-6,9,12,14H,7-8,10-11H2,1-4H3,(H,23,29)(H,24,25,26);2-3,6,9,12H,4-5,7-8,18H2,1H3,(H,19,20,21);2-3,8,10,12H,4-7,9,18H2,1H3,(H,19,20,21);2-3,6,9,11H,4-5,7-8,17H2,1H3,(H,18,19,20);2-3,8-9,11H,4-7,17H2,1H3,(H,18,19,20);3-4,7-8H,2,5-6,15H2,1H3,(H2,16,17,18,19);2-3,6-7H,4-5,14H2,1H3,(H2,15,16,17,18)
• InChIKey: LDPVAABKAYGXBQ-UHFFFAOYSA-N
• XLogP: 14.60
• TPSA: 596.76 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 35
• Rotatable Bonds: 19
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2137.60
LogP ≤ 5	14.60
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(aminomethyl)morpholin-4-yl]-9H-pyrimido[4,5-b]indol-7-yl]ethanone;methyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indole-7-carboxylate;N'-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)ethane-1,2-diamine;[4-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]methanamine;1-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)piperidin-4-amine;[1-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)piperidin-4-yl]methanamine;N'-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)propane-1,3-diamine?

The IUPAC name of 1-[4-[2-(aminomethyl)morpholin-4-yl]-9H-pyrimido[4,5-b]indol-7-yl]ethanone;methyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indole-7-carboxylate;N'-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)ethane-1,2-diamine;[4-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]methanamine;1-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)piperidin-4-amine;[1-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)piperidin-4-yl]methanamine;N'-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)propane-1,3-diamine (CID 159319857) is 1-[4-[2-(aminomethyl)morpholin-4-yl]-9H-pyrimido[4,5-b]indol-7-yl]ethanone;methyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indole-7-carboxylate;N'-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)ethane-1,2-diamine;[4-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]methanamine;1-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)piperidin-4-amine;[1-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)piperidin-4-yl]methanamine;N'-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)propane-1,3-diamine.

What is the SMILES notation for 1-[4-[2-(aminomethyl)morpholin-4-yl]-9H-pyrimido[4,5-b]indol-7-yl]ethanone;methyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indole-7-carboxylate;N'-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)ethane-1,2-diamine;[4-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]methanamine;1-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)piperidin-4-amine;[1-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)piperidin-4-yl]methanamine;N'-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)propane-1,3-diamine?

The canonical SMILES for 1-[4-[2-(aminomethyl)morpholin-4-yl]-9H-pyrimido[4,5-b]indol-7-yl]ethanone;methyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indole-7-carboxylate;N'-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)ethane-1,2-diamine;[4-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]methanamine;1-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)piperidin-4-amine;[1-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)piperidin-4-yl]methanamine;N'-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)propane-1,3-diamine is CC(=O)c1ccc2c(c1)[nH]c1ncnc(N3CCOC(CN)C3)c12.COC(=O)c1ccc2c(c1)[nH]c1ncnc(N3CCOC(CNC(=O)OC(C)(C)C)C3)c12.Cc1ccc2c(c1)[nH]c1ncnc(N3CCC(CN)CC3)c12.Cc1ccc2c(c1)[nH]c1ncnc(N3CCC(N)CC3)c12.Cc1ccc2c(c1)[nH]c1ncnc(N3CCOC(CN)C3)c12.Cc1ccc2c(c1)[nH]c1ncnc(NCCCN)c12.Cc1ccc2c(c1)[nH]c1ncnc(NCCN)c12.

What is the InChIKey of 1-[4-[2-(aminomethyl)morpholin-4-yl]-9H-pyrimido[4,5-b]indol-7-yl]ethanone;methyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indole-7-carboxylate;N'-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)ethane-1,2-diamine;[4-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]methanamine;1-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)piperidin-4-amine;[1-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)piperidin-4-yl]methanamine;N'-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)propane-1,3-diamine?

The InChIKey is LDPVAABKAYGXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O5.C17H19N5O2.C17H21N5.C16H19N5O.C16H19N5.C14H17N5.C13H15N5/c1-22(2,3)32-21(29)23-10-14-11-27(7-8-31-14)19-17-15-6-5-13(20(28)30-4)9-16(15)26-18(17)24-12-25-19;1-10(23)11-2-3-13-14(6-11)21-16-15(13)17(20-9-19-16)22-4-5-24-12(7-18)8-22;1-11-2-3-13-14(8-11)21-16-15(13)17(20-10-19-16)22-6-4-12(9-18)5-7-22;1-10-2-3-12-13(6-10)20-15-14(12)16(19-9-18-15)21-4-5-22-11(7-17)8-21;1-10-2-3-12-13(8-10)20-15-14(12)16(19-9-18-15)21-6-4-11(17)5-7-21;1-9-3-4-10-11(7-9)19-14-12(10)13(17-8-18-14)16-6-2-5-15;1-8-2-3-9-10(6-8)18-13-11(9)12(15-5-4-14)16-7-17-13/h5-6,9,12,14H,7-8,10-11H2,1-4H3,(H,23,29)(H,24,25,26);2-3,6,9,12H,4-5,7-8,18H2,1H3,(H,19,20,21);2-3,8,10,12H,4-7,9,18H2,1H3,(H,19,20,21);2-3,6,9,11H,4-5,7-8,17H2,1H3,(H,18,19,20);2-3,8-9,11H,4-7,17H2,1H3,(H,18,19,20);3-4,7-8H,2,5-6,15H2,1H3,(H2,16,17,18,19);2-3,6-7H,4-5,14H2,1H3,(H2,15,16,17,18).

What are the key properties of 1-[4-[2-(aminomethyl)morpholin-4-yl]-9H-pyrimido[4,5-b]indol-7-yl]ethanone;methyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indole-7-carboxylate;N'-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)ethane-1,2-diamine;[4-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]methanamine;1-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)piperidin-4-amine;[1-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)piperidin-4-yl]methanamine;N'-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)propane-1,3-diamine?

1-[4-[2-(aminomethyl)morpholin-4-yl]-9H-pyrimido[4,5-b]indol-7-yl]ethanone;methyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indole-7-carboxylate;N'-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)ethane-1,2-diamine;[4-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]methanamine;1-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)piperidin-4-amine;[1-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)piperidin-4-yl]methanamine;N'-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)propane-1,3-diamine has a molecular weight of 2137.60 g/mol, XLogP of 14.60, 19 rotatable bonds, 16 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(aminomethyl)morpholin-4-yl]-9H-pyrimido[4,5-b]indol-7-yl]ethanone;methyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indole-7-carboxylate;N'-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)ethane-1,2-diamine;[4-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]methanamine;1-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)piperidin-4-amine;[1-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)piperidin-4-yl]methanamine;N'-(7-methyl-9H-pyrimido[4,5-b]indol-4-yl)propane-1,3-diamine is sourced from PubChem (CID 159319857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).