4-amino-5-[amino(methyl)amino]-12-(hydroxymethyl)-19-(methylamino)-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.13,7.018,22]tricosa-1(21),3,5,7(23),15(22),16,19-heptaen-14-one

C20H27N9O3 — CID 169191490

About 4-amino-5-[amino(methyl)amino]-12-(hydroxymethyl)-19-(methylamino)-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.13,7.018,22]tricosa-1(21),3,5,7(23),15(22),16,19-heptaen-14-one

4-amino-5-[amino(methyl)amino]-12-(hydroxymethyl)-19-(methylamino)-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.13,7.018,22]tricosa-1(21),3,5,7(23),15(22),16,19-heptaen-14-one (PubChem CID 169191490) has the molecular formula C20H27N9O3 and a molecular weight of 441.50 g/mol. Its IUPAC name is 4-amino-5-[amino(methyl)amino]-12-(hydroxymethyl)-19-(methylamino)-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.13,7.018,22]tricosa-1(21),3,5,7(23),15(22),16,19-heptaen-14-one.

Molecular Properties

• Compound Name: 4-amino-5-[amino(methyl)amino]-12-(hydroxymethyl)-19-(methylamino)-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.13,7.018,22]tricosa-1(21),3,5,7(23),15(22),16,19-heptaen-14-one
• PubChem CID: 169191490
• Molecular Formula: C20H27N9O3
• Molecular Weight: 441.50 g/mol
• Exact Mass: 441.22
• IUPAC Name: 4-amino-5-[amino(methyl)amino]-12-(hydroxymethyl)-19-(methylamino)-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.13,7.018,22]tricosa-1(21),3,5,7(23),15(22),16,19-heptaen-14-one
• SMILES: CNc1cc2nc3c(cnn13)C(=O)NC(CO)CCOCc1cc(c(N)c(N(C)N)c1)N2
• InChI: InChI=1S/C20H27N9O3/c1-23-17-7-16-26-14-5-11(6-15(18(14)21)28(2)22)10-32-4-3-12(9-30)25-20(31)13-8-24-29(17)19(13)27-16/h5-8,12,23,30H,3-4,9-10,21-22H2,1-2H3,(H,25,31)(H,26,27)
• InChIKey: KGAPEMPMQQLSJK-UHFFFAOYSA-N
• XLogP: 0.42
• TPSA: 168.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	441.50
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[amino(methyl)amino]-12-(hydroxymethyl)-19-(methylamino)-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.13,7.018,22]tricosa-1(21),3,5,7(23),15(22),16,19-heptaen-14-one?

The IUPAC name of 4-amino-5-[amino(methyl)amino]-12-(hydroxymethyl)-19-(methylamino)-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.13,7.018,22]tricosa-1(21),3,5,7(23),15(22),16,19-heptaen-14-one (CID 169191490) is 4-amino-5-[amino(methyl)amino]-12-(hydroxymethyl)-19-(methylamino)-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.13,7.018,22]tricosa-1(21),3,5,7(23),15(22),16,19-heptaen-14-one.

What is the SMILES notation for 4-amino-5-[amino(methyl)amino]-12-(hydroxymethyl)-19-(methylamino)-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.13,7.018,22]tricosa-1(21),3,5,7(23),15(22),16,19-heptaen-14-one?

The canonical SMILES for 4-amino-5-[amino(methyl)amino]-12-(hydroxymethyl)-19-(methylamino)-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.13,7.018,22]tricosa-1(21),3,5,7(23),15(22),16,19-heptaen-14-one is CNc1cc2nc3c(cnn13)C(=O)NC(CO)CCOCc1cc(c(N)c(N(C)N)c1)N2.

What is the InChIKey of 4-amino-5-[amino(methyl)amino]-12-(hydroxymethyl)-19-(methylamino)-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.13,7.018,22]tricosa-1(21),3,5,7(23),15(22),16,19-heptaen-14-one?

The InChIKey is KGAPEMPMQQLSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N9O3/c1-23-17-7-16-26-14-5-11(6-15(18(14)21)28(2)22)10-32-4-3-12(9-30)25-20(31)13-8-24-29(17)19(13)27-16/h5-8,12,23,30H,3-4,9-10,21-22H2,1-2H3,(H,25,31)(H,26,27).

What are the key properties of 4-amino-5-[amino(methyl)amino]-12-(hydroxymethyl)-19-(methylamino)-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.13,7.018,22]tricosa-1(21),3,5,7(23),15(22),16,19-heptaen-14-one?

4-amino-5-[amino(methyl)amino]-12-(hydroxymethyl)-19-(methylamino)-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.13,7.018,22]tricosa-1(21),3,5,7(23),15(22),16,19-heptaen-14-one has a molecular weight of 441.50 g/mol, XLogP of 0.42, 3 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[amino(methyl)amino]-12-(hydroxymethyl)-19-(methylamino)-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.13,7.018,22]tricosa-1(21),3,5,7(23),15(22),16,19-heptaen-14-one is sourced from PubChem (CID 169191490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).