6-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-1,3-dihydroisoindol-5-yl]methyl]-4-N-[(1S)-4-methyl-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide

C31H27N9O4 — CID 58686176

About 6-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-1,3-dihydroisoindol-5-yl]methyl]-4-N-[(1S)-4-methyl-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide

6-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-1,3-dihydroisoindol-5-yl]methyl]-4-N-[(1S)-4-methyl-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide (PubChem CID 58686176) has the molecular formula C31H27N9O4 and a molecular weight of 589.62 g/mol. Its IUPAC name is 6-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-1,3-dihydroisoindol-5-yl]methyl]-4-N-[(1S)-4-methyl-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

• Compound Name: 6-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-1,3-dihydroisoindol-5-yl]methyl]-4-N-[(1S)-4-methyl-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
• PubChem CID: 58686176
• Molecular Formula: C31H27N9O4
• Molecular Weight: 589.62 g/mol
• Exact Mass: 589.22
• IUPAC Name: 6-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-1,3-dihydroisoindol-5-yl]methyl]-4-N-[(1S)-4-methyl-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
• SMILES: Cc1c(-c2ncn[nH]2)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)CN(c2c(N)c(=O)c2=O)C3)ncn1
• InChI: InChI=1S/C31H27N9O4/c1-15-19-6-7-22(21(19)5-4-20(15)29-36-14-37-39-29)38-31(44)24-9-23(34-13-35-24)30(43)33-10-16-2-3-17-11-40(12-18(17)8-16)26-25(32)27(41)28(26)42/h2-5,8-9,13-14,22H,6-7,10-12,32H2,1H3,(H,33,43)(H,38,44)(H,36,37,39)/t22-/m0/s1
• InChIKey: RKLARDUUHUARPQ-QFIPXVFZSA-N
• XLogP: 1.62
• TPSA: 188.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.62
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-1,3-dihydroisoindol-5-yl]methyl]-4-N-[(1S)-4-methyl-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide (CID 58686176) is 6-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-1,3-dihydroisoindol-5-yl]methyl]-4-N-[(1S)-4-methyl-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide.

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

The canonical SMILES for 6-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-1,3-dihydroisoindol-5-yl]methyl]-4-N-[(1S)-4-methyl-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide is Cc1c(-c2ncn[nH]2)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)CN(c2c(N)c(=O)c2=O)C3)ncn1.

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

The InChIKey is RKLARDUUHUARPQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H27N9O4/c1-15-19-6-7-22(21(19)5-4-20(15)29-36-14-37-39-29)38-31(44)24-9-23(34-13-35-24)30(43)33-10-16-2-3-17-11-40(12-18(17)8-16)26-25(32)27(41)28(26)42/h2-5,8-9,13-14,22H,6-7,10-12,32H2,1H3,(H,33,43)(H,38,44)(H,36,37,39)/t22-/m0/s1.

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

6-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-1,3-dihydroisoindol-5-yl]methyl]-4-N-[(1S)-4-methyl-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide has a molecular weight of 589.62 g/mol, XLogP of 1.62, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-1,3-dihydroisoindol-5-yl]methyl]-4-N-[(1S)-4-methyl-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 58686176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).