6-N-[[1-[2-(methylamino)-3,4-dioxocyclobuten-1-yl]indazol-6-yl]methyl]-4-N-[(1S)-4-methyl-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide

C31H25N9O6 — CID 143272940

About 6-N-[[1-[2-(methylamino)-3,4-dioxocyclobuten-1-yl]indazol-6-yl]methyl]-4-N-[(1S)-4-methyl-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide

6-N-[[1-[2-(methylamino)-3,4-dioxocyclobuten-1-yl]indazol-6-yl]methyl]-4-N-[(1S)-4-methyl-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide (PubChem CID 143272940) has the molecular formula C31H25N9O6 and a molecular weight of 619.60 g/mol. Its IUPAC name is 6-N-[[1-[2-(methylamino)-3,4-dioxocyclobuten-1-yl]indazol-6-yl]methyl]-4-N-[(1S)-4-methyl-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

• Compound Name: 6-N-[[1-[2-(methylamino)-3,4-dioxocyclobuten-1-yl]indazol-6-yl]methyl]-4-N-[(1S)-4-methyl-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
• PubChem CID: 143272940
• Molecular Formula: C31H25N9O6
• Molecular Weight: 619.60 g/mol
• Exact Mass: 619.19
• IUPAC Name: 6-N-[[1-[2-(methylamino)-3,4-dioxocyclobuten-1-yl]indazol-6-yl]methyl]-4-N-[(1S)-4-methyl-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
• SMILES: CNc1c(-n2ncc3ccc(CNC(=O)c4cc(C(=O)N[C@H]5CCc6c5ccc(-c5noc(=O)[nH]5)c6C)ncn4)cc32)c(=O)c1=O
• InChI: InChI=1S/C31H25N9O6/c1-14-17-7-8-20(19(17)6-5-18(14)28-38-31(45)46-39-28)37-30(44)22-10-21(34-13-35-22)29(43)33-11-15-3-4-16-12-36-40(23(16)9-15)25-24(32-2)26(41)27(25)42/h3-6,9-10,12-13,20,32H,7-8,11H2,1-2H3,(H,33,43)(H,37,44)(H,38,39,45)/t20-/m0/s1
• InChIKey: SGXLGEYUEXSODH-FQEVSTJZSA-N
• XLogP: 1.45
• TPSA: 206.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.60
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-N-[[1-[2-(methylamino)-3,4-dioxocyclobuten-1-yl]indazol-6-yl]methyl]-4-N-[(1S)-4-methyl-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?

The IUPAC name of 6-N-[[1-[2-(methylamino)-3,4-dioxocyclobuten-1-yl]indazol-6-yl]methyl]-4-N-[(1S)-4-methyl-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide (CID 143272940) is 6-N-[[1-[2-(methylamino)-3,4-dioxocyclobuten-1-yl]indazol-6-yl]methyl]-4-N-[(1S)-4-methyl-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide.

What is the SMILES notation for 6-N-[[1-[2-(methylamino)-3,4-dioxocyclobuten-1-yl]indazol-6-yl]methyl]-4-N-[(1S)-4-methyl-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?

The canonical SMILES for 6-N-[[1-[2-(methylamino)-3,4-dioxocyclobuten-1-yl]indazol-6-yl]methyl]-4-N-[(1S)-4-methyl-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide is CNc1c(-n2ncc3ccc(CNC(=O)c4cc(C(=O)N[C@H]5CCc6c5ccc(-c5noc(=O)[nH]5)c6C)ncn4)cc32)c(=O)c1=O.

What is the InChIKey of 6-N-[[1-[2-(methylamino)-3,4-dioxocyclobuten-1-yl]indazol-6-yl]methyl]-4-N-[(1S)-4-methyl-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?

The InChIKey is SGXLGEYUEXSODH-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H25N9O6/c1-14-17-7-8-20(19(17)6-5-18(14)28-38-31(45)46-39-28)37-30(44)22-10-21(34-13-35-22)29(43)33-11-15-3-4-16-12-36-40(23(16)9-15)25-24(32-2)26(41)27(25)42/h3-6,9-10,12-13,20,32H,7-8,11H2,1-2H3,(H,33,43)(H,37,44)(H,38,39,45)/t20-/m0/s1.

What are the key properties of 6-N-[[1-[2-(methylamino)-3,4-dioxocyclobuten-1-yl]indazol-6-yl]methyl]-4-N-[(1S)-4-methyl-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?

6-N-[[1-[2-(methylamino)-3,4-dioxocyclobuten-1-yl]indazol-6-yl]methyl]-4-N-[(1S)-4-methyl-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide has a molecular weight of 619.60 g/mol, XLogP of 1.45, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[[1-[2-(methylamino)-3,4-dioxocyclobuten-1-yl]indazol-6-yl]methyl]-4-N-[(1S)-4-methyl-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 143272940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).