4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine;methane;2-methyl-4,5,6,7-tetrahydroindazol-3-amine

C52H63ClN14O4 — CID 161478314

About 4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine;methane;2-methyl-4,5,6,7-tetrahydroindazol-3-amine

4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine;methane;2-methyl-4,5,6,7-tetrahydroindazol-3-amine (PubChem CID 161478314) has the molecular formula C52H63ClN14O4 and a molecular weight of 983.62 g/mol. Its IUPAC name is 4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine;methane;2-methyl-4,5,6,7-tetrahydroindazol-3-amine.

Molecular Properties

• Compound Name: 4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine;methane;2-methyl-4,5,6,7-tetrahydroindazol-3-amine
• PubChem CID: 161478314
• Molecular Formula: C52H63ClN14O4
• Molecular Weight: 983.62 g/mol
• Exact Mass: 982.48
• IUPAC Name: 4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine;methane;2-methyl-4,5,6,7-tetrahydroindazol-3-amine
• SMILES: C.C.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Cl)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3c4c(nn3C)CCCC4)c12.Cn1nc2c(c1N)CCCC2
• InChI: InChI=1S/C25H27N7O2.C17H15ClN4O2.C8H13N3.2CH4/c1-12-21(13(2)34-31-12)17-10-19-16(11-20(17)33-5)22-23(28-19)26-14(3)27-24(22)29-25-15-8-6-7-9-18(15)30-32(25)4;1-7-14(8(2)24-22-7)11-5-12-10(6-13(11)23-4)15-16(18)19-9(3)20-17(15)21-12;1-11-8(9)6-4-2-3-5-7(6)10-11;;/h10-11H,6-9H2,1-5H3,(H2,26,27,28,29);5-6H,1-4H3,(H,19,20,21);2-5,9H2,1H3;2*1H4
• InChIKey: WDZYEGKQFLWMAF-UHFFFAOYSA-N
• XLogP: 11.56
• TPSA: 227.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.62
LogP ≤ 5	11.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of 4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine;methane;2-methyl-4,5,6,7-tetrahydroindazol-3-amine (CID 161478314) is 4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine;methane;2-methyl-4,5,6,7-tetrahydroindazol-3-amine.

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

The canonical SMILES for 4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine;methane;2-methyl-4,5,6,7-tetrahydroindazol-3-amine is C.C.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Cl)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3c4c(nn3C)CCCC4)c12.Cn1nc2c(c1N)CCCC2.

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

The InChIKey is WDZYEGKQFLWMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2.C17H15ClN4O2.C8H13N3.2CH4/c1-12-21(13(2)34-31-12)17-10-19-16(11-20(17)33-5)22-23(28-19)26-14(3)27-24(22)29-25-15-8-6-7-9-18(15)30-32(25)4;1-7-14(8(2)24-22-7)11-5-12-10(6-13(11)23-4)15-16(18)19-9(3)20-17(15)21-12;1-11-8(9)6-4-2-3-5-7(6)10-11;;/h10-11H,6-9H2,1-5H3,(H2,26,27,28,29);5-6H,1-4H3,(H,19,20,21);2-5,9H2,1H3;2*1H4.

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

4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine;methane;2-methyl-4,5,6,7-tetrahydroindazol-3-amine has a molecular weight of 983.62 g/mol, XLogP of 11.56, 6 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine;methane;2-methyl-4,5,6,7-tetrahydroindazol-3-amine is sourced from PubChem (CID 161478314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).