4-[4-chloro-6-methoxy-2-(2-methoxyethoxymethyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;3-cyclopropyl-1-methylpyrazol-5-amine;4-[4-[(3-cyclopropyl-1-methylpyrazol-5-yl)methyl]-6-methoxy-2-(2-methoxyethoxymethyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole

C55H64ClN13O8 — CID 158183022

About 4-[4-chloro-6-methoxy-2-(2-methoxyethoxymethyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;3-cyclopropyl-1-methylpyrazol-5-amine;4-[4-[(3-cyclopropyl-1-methylpyrazol-5-yl)methyl]-6-methoxy-2-(2-methoxyethoxymethyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole

4-[4-chloro-6-methoxy-2-(2-methoxyethoxymethyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;3-cyclopropyl-1-methylpyrazol-5-amine;4-[4-[(3-cyclopropyl-1-methylpyrazol-5-yl)methyl]-6-methoxy-2-(2-methoxyethoxymethyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 158183022) has the molecular formula C55H64ClN13O8 and a molecular weight of 1070.65 g/mol. Its IUPAC name is 4-[4-chloro-6-methoxy-2-(2-methoxyethoxymethyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;3-cyclopropyl-1-methylpyrazol-5-amine;4-[4-[(3-cyclopropyl-1-methylpyrazol-5-yl)methyl]-6-methoxy-2-(2-methoxyethoxymethyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

• Compound Name: 4-[4-chloro-6-methoxy-2-(2-methoxyethoxymethyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;3-cyclopropyl-1-methylpyrazol-5-amine;4-[4-[(3-cyclopropyl-1-methylpyrazol-5-yl)methyl]-6-methoxy-2-(2-methoxyethoxymethyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
• PubChem CID: 158183022
• Molecular Formula: C55H64ClN13O8
• Molecular Weight: 1070.65 g/mol
• Exact Mass: 1069.47
• IUPAC Name: 4-[4-chloro-6-methoxy-2-(2-methoxyethoxymethyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;3-cyclopropyl-1-methylpyrazol-5-amine;4-[4-[(3-cyclopropyl-1-methylpyrazol-5-yl)methyl]-6-methoxy-2-(2-methoxyethoxymethyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
• SMILES: COCCOCc1nc(Cc2cc(C3CC3)nn2C)c2c(n1)[nH]c1cc(-c3c(C)noc3C)c(OC)cc12.COCCOCc1nc(Cl)c2c(n1)[nH]c1cc(-c3c(C)noc3C)c(OC)cc12.Cn1nc(C2CC2)cc1N
• InChI: InChI=1S/C28H32N6O4.C20H21ClN4O4.C7H11N3/c1-15-26(16(2)38-33-15)20-12-22-19(13-24(20)36-5)27-23(11-18-10-21(17-6-7-17)32-34(18)3)29-25(31-28(27)30-22)14-37-9-8-35-4;1-10-17(11(2)29-25-10)13-7-14-12(8-15(13)27-4)18-19(21)23-16(24-20(18)22-14)9-28-6-5-26-3;1-10-7(8)4-6(9-10)5-2-3-5/h10,12-13,17H,6-9,11,14H2,1-5H3,(H,29,30,31);7-8H,5-6,9H2,1-4H3,(H,22,23,24);4-5H,2-3,8H2,1H3
• InChIKey: FYVBUSFSTDBXHW-UHFFFAOYSA-N
• XLogP: 9.84
• TPSA: 252.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1070.65
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-6-methoxy-2-(2-methoxyethoxymethyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;3-cyclopropyl-1-methylpyrazol-5-amine;4-[4-[(3-cyclopropyl-1-methylpyrazol-5-yl)methyl]-6-methoxy-2-(2-methoxyethoxymethyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?

The IUPAC name of 4-[4-chloro-6-methoxy-2-(2-methoxyethoxymethyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;3-cyclopropyl-1-methylpyrazol-5-amine;4-[4-[(3-cyclopropyl-1-methylpyrazol-5-yl)methyl]-6-methoxy-2-(2-methoxyethoxymethyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (CID 158183022) is 4-[4-chloro-6-methoxy-2-(2-methoxyethoxymethyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;3-cyclopropyl-1-methylpyrazol-5-amine;4-[4-[(3-cyclopropyl-1-methylpyrazol-5-yl)methyl]-6-methoxy-2-(2-methoxyethoxymethyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole.

What is the SMILES notation for 4-[4-chloro-6-methoxy-2-(2-methoxyethoxymethyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;3-cyclopropyl-1-methylpyrazol-5-amine;4-[4-[(3-cyclopropyl-1-methylpyrazol-5-yl)methyl]-6-methoxy-2-(2-methoxyethoxymethyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?

The canonical SMILES for 4-[4-chloro-6-methoxy-2-(2-methoxyethoxymethyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;3-cyclopropyl-1-methylpyrazol-5-amine;4-[4-[(3-cyclopropyl-1-methylpyrazol-5-yl)methyl]-6-methoxy-2-(2-methoxyethoxymethyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is COCCOCc1nc(Cc2cc(C3CC3)nn2C)c2c(n1)[nH]c1cc(-c3c(C)noc3C)c(OC)cc12.COCCOCc1nc(Cl)c2c(n1)[nH]c1cc(-c3c(C)noc3C)c(OC)cc12.Cn1nc(C2CC2)cc1N.

What is the InChIKey of 4-[4-chloro-6-methoxy-2-(2-methoxyethoxymethyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;3-cyclopropyl-1-methylpyrazol-5-amine;4-[4-[(3-cyclopropyl-1-methylpyrazol-5-yl)methyl]-6-methoxy-2-(2-methoxyethoxymethyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?

The InChIKey is FYVBUSFSTDBXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O4.C20H21ClN4O4.C7H11N3/c1-15-26(16(2)38-33-15)20-12-22-19(13-24(20)36-5)27-23(11-18-10-21(17-6-7-17)32-34(18)3)29-25(31-28(27)30-22)14-37-9-8-35-4;1-10-17(11(2)29-25-10)13-7-14-12(8-15(13)27-4)18-19(21)23-16(24-20(18)22-14)9-28-6-5-26-3;1-10-7(8)4-6(9-10)5-2-3-5/h10,12-13,17H,6-9,11,14H2,1-5H3,(H,29,30,31);7-8H,5-6,9H2,1-4H3,(H,22,23,24);4-5H,2-3,8H2,1H3.

What are the key properties of 4-[4-chloro-6-methoxy-2-(2-methoxyethoxymethyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;3-cyclopropyl-1-methylpyrazol-5-amine;4-[4-[(3-cyclopropyl-1-methylpyrazol-5-yl)methyl]-6-methoxy-2-(2-methoxyethoxymethyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?

4-[4-chloro-6-methoxy-2-(2-methoxyethoxymethyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;3-cyclopropyl-1-methylpyrazol-5-amine;4-[4-[(3-cyclopropyl-1-methylpyrazol-5-yl)methyl]-6-methoxy-2-(2-methoxyethoxymethyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 1070.65 g/mol, XLogP of 9.84, 18 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-chloro-6-methoxy-2-(2-methoxyethoxymethyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;3-cyclopropyl-1-methylpyrazol-5-amine;4-[4-[(3-cyclopropyl-1-methylpyrazol-5-yl)methyl]-6-methoxy-2-(2-methoxyethoxymethyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 158183022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).