bis(N-[2-amino-4-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide);bis(N-[2-amino-5-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide);4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazole-5-carboxylic acid;12-(morpholin-4-ylmethyl)-3,4,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10(15),11,13-hexaen-8-one

C89H117N33O14 — CID 159654028

About bis(N-[2-amino-4-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide);bis(N-[2-amino-5-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide);4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazole-5-carboxylic acid;12-(morpholin-4-ylmethyl)-3,4,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10(15),11,13-hexaen-8-one

bis(N-[2-amino-4-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide);bis(N-[2-amino-5-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide);4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazole-5-carboxylic acid;12-(morpholin-4-ylmethyl)-3,4,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10(15),11,13-hexaen-8-one (PubChem CID 159654028) has the molecular formula C89H117N33O14 and a molecular weight of 1873.13 g/mol. Its IUPAC name is bis(N-[2-amino-4-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide);bis(N-[2-amino-5-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide);4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazole-5-carboxylic acid;12-(morpholin-4-ylmethyl)-3,4,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10(15),11,13-hexaen-8-one.

Molecular Properties

• Compound Name: bis(N-[2-amino-4-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide);bis(N-[2-amino-5-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide);4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazole-5-carboxylic acid;12-(morpholin-4-ylmethyl)-3,4,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10(15),11,13-hexaen-8-one
• PubChem CID: 159654028
• Molecular Formula: C89H117N33O14
• Molecular Weight: 1873.13 g/mol
• Exact Mass: 1871.95
• IUPAC Name: bis(N-[2-amino-4-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide);bis(N-[2-amino-5-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide);4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazole-5-carboxylic acid;12-(morpholin-4-ylmethyl)-3,4,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10(15),11,13-hexaen-8-one
• SMILES: CC(C)(C)OC(=O)Nc1cn[nH]c1C(=O)O.CNc1cn[nH]c1C(=O)Nc1cc(CN2CCOCC2)ccc1N.CNc1cn[nH]c1C(=O)Nc1cc(CN2CCOCC2)ccc1N.CNc1cn[nH]c1C(=O)Nc1ccc(CN2CCOCC2)cc1N.CNc1cn[nH]c1C(=O)Nc1ccc(CN2CCOCC2)cc1N.O=c1[nH]c2cn[nH]c2c2nc3ccc(CN4CCOCC4)cc3n12
• InChI: InChI=1S/C16H16N6O2.4C16H22N6O2.C9H13N3O4/c23-16-19-12-8-17-20-14(12)15-18-11-2-1-10(7-13(11)22(15)16)9-21-3-5-24-6-4-21;2*1-18-14-9-19-21-15(14)16(23)20-13-3-2-11(8-12(13)17)10-22-4-6-24-7-5-22;2*1-18-14-9-19-21-15(14)16(23)20-13-8-11(2-3-12(13)17)10-22-4-6-24-7-5-22;1-9(2,3)16-8(15)11-5-4-10-12-6(5)7(13)14/h1-2,7-8H,3-6,9H2,(H,17,20)(H,19,23);4*2-3,8-9,18H,4-7,10,17H2,1H3,(H,19,21)(H,20,23);4H,1-3H3,(H,10,12)(H,11,15)(H,13,14)
• InChIKey: MRYGAOBLLSPRJG-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 628.82 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 34
• Rotatable Bonds: 24
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1873.13
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(N-[2-amino-4-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide);bis(N-[2-amino-5-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide);4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazole-5-carboxylic acid;12-(morpholin-4-ylmethyl)-3,4,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10(15),11,13-hexaen-8-one?

The IUPAC name of bis(N-[2-amino-4-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide);bis(N-[2-amino-5-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide);4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazole-5-carboxylic acid;12-(morpholin-4-ylmethyl)-3,4,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10(15),11,13-hexaen-8-one (CID 159654028) is bis(N-[2-amino-4-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide);bis(N-[2-amino-5-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide);4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazole-5-carboxylic acid;12-(morpholin-4-ylmethyl)-3,4,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10(15),11,13-hexaen-8-one.

What is the SMILES notation for bis(N-[2-amino-4-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide);bis(N-[2-amino-5-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide);4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazole-5-carboxylic acid;12-(morpholin-4-ylmethyl)-3,4,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10(15),11,13-hexaen-8-one?

The canonical SMILES for bis(N-[2-amino-4-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide);bis(N-[2-amino-5-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide);4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazole-5-carboxylic acid;12-(morpholin-4-ylmethyl)-3,4,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10(15),11,13-hexaen-8-one is CC(C)(C)OC(=O)Nc1cn[nH]c1C(=O)O.CNc1cn[nH]c1C(=O)Nc1cc(CN2CCOCC2)ccc1N.CNc1cn[nH]c1C(=O)Nc1cc(CN2CCOCC2)ccc1N.CNc1cn[nH]c1C(=O)Nc1ccc(CN2CCOCC2)cc1N.CNc1cn[nH]c1C(=O)Nc1ccc(CN2CCOCC2)cc1N.O=c1[nH]c2cn[nH]c2c2nc3ccc(CN4CCOCC4)cc3n12.

What is the InChIKey of bis(N-[2-amino-4-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide);bis(N-[2-amino-5-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide);4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazole-5-carboxylic acid;12-(morpholin-4-ylmethyl)-3,4,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10(15),11,13-hexaen-8-one?

The InChIKey is MRYGAOBLLSPRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O2.4C16H22N6O2.C9H13N3O4/c23-16-19-12-8-17-20-14(12)15-18-11-2-1-10(7-13(11)22(15)16)9-21-3-5-24-6-4-21;2*1-18-14-9-19-21-15(14)16(23)20-13-3-2-11(8-12(13)17)10-22-4-6-24-7-5-22;2*1-18-14-9-19-21-15(14)16(23)20-13-8-11(2-3-12(13)17)10-22-4-6-24-7-5-22;1-9(2,3)16-8(15)11-5-4-10-12-6(5)7(13)14/h1-2,7-8H,3-6,9H2,(H,17,20)(H,19,23);4*2-3,8-9,18H,4-7,10,17H2,1H3,(H,19,21)(H,20,23);4H,1-3H3,(H,10,12)(H,11,15)(H,13,14).

What are the key properties of bis(N-[2-amino-4-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide);bis(N-[2-amino-5-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide);4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazole-5-carboxylic acid;12-(morpholin-4-ylmethyl)-3,4,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10(15),11,13-hexaen-8-one?

bis(N-[2-amino-4-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide);bis(N-[2-amino-5-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide);4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazole-5-carboxylic acid;12-(morpholin-4-ylmethyl)-3,4,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10(15),11,13-hexaen-8-one has a molecular weight of 1873.13 g/mol, XLogP of 6.81, 24 rotatable bonds, 21 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-[2-amino-4-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide);bis(N-[2-amino-5-(morpholin-4-ylmethyl)phenyl]-4-(methylamino)-1H-pyrazole-5-carboxamide);4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazole-5-carboxylic acid;12-(morpholin-4-ylmethyl)-3,4,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10(15),11,13-hexaen-8-one is sourced from PubChem (CID 159654028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).