methyl 6-[4-[5-(2,3-dihydro-1H-inden-2-ylamino)-6-propan-2-ylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate

C32H40N6O3 — CID 177322956

About methyl 6-[4-[5-(2,3-dihydro-1H-inden-2-ylamino)-6-propan-2-ylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate

methyl 6-[4-[5-(2,3-dihydro-1H-inden-2-ylamino)-6-propan-2-ylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate (PubChem CID 177322956) has the molecular formula C32H40N6O3 and a molecular weight of 556.71 g/mol. Its IUPAC name is methyl 6-[4-[5-(2,3-dihydro-1H-inden-2-ylamino)-6-propan-2-ylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[4-[5-(2,3-dihydro-1H-inden-2-ylamino)-6-propan-2-ylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
• PubChem CID: 177322956
• Molecular Formula: C32H40N6O3
• Molecular Weight: 556.71 g/mol
• Exact Mass: 556.32
• IUPAC Name: methyl 6-[4-[5-(2,3-dihydro-1H-inden-2-ylamino)-6-propan-2-ylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
• SMILES: COC(=O)c1c(C)cc(N2CCN(C(=O)c3cnc(NC4Cc5ccccc5C4)c(C(C)C)n3)C(C)(C)C2)nc1C
• InChI: InChI=1S/C32H40N6O3/c1-19(2)28-29(35-24-15-22-10-8-9-11-23(22)16-24)33-17-25(36-28)30(39)38-13-12-37(18-32(38,5)6)26-14-20(3)27(21(4)34-26)31(40)41-7/h8-11,14,17,19,24H,12-13,15-16,18H2,1-7H3,(H,33,35)
• InChIKey: BSVAMXZHKHJFTR-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 100.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.71
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[5-(2,3-dihydro-1H-inden-2-ylamino)-6-propan-2-ylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate?

The IUPAC name of methyl 6-[4-[5-(2,3-dihydro-1H-inden-2-ylamino)-6-propan-2-ylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate (CID 177322956) is methyl 6-[4-[5-(2,3-dihydro-1H-inden-2-ylamino)-6-propan-2-ylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate.

What is the SMILES notation for methyl 6-[4-[5-(2,3-dihydro-1H-inden-2-ylamino)-6-propan-2-ylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate?

The canonical SMILES for methyl 6-[4-[5-(2,3-dihydro-1H-inden-2-ylamino)-6-propan-2-ylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate is COC(=O)c1c(C)cc(N2CCN(C(=O)c3cnc(NC4Cc5ccccc5C4)c(C(C)C)n3)C(C)(C)C2)nc1C.

What is the InChIKey of methyl 6-[4-[5-(2,3-dihydro-1H-inden-2-ylamino)-6-propan-2-ylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate?

The InChIKey is BSVAMXZHKHJFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O3/c1-19(2)28-29(35-24-15-22-10-8-9-11-23(22)16-24)33-17-25(36-28)30(39)38-13-12-37(18-32(38,5)6)26-14-20(3)27(21(4)34-26)31(40)41-7/h8-11,14,17,19,24H,12-13,15-16,18H2,1-7H3,(H,33,35).

What are the key properties of methyl 6-[4-[5-(2,3-dihydro-1H-inden-2-ylamino)-6-propan-2-ylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate?

methyl 6-[4-[5-(2,3-dihydro-1H-inden-2-ylamino)-6-propan-2-ylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate has a molecular weight of 556.71 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[4-[5-(2,3-dihydro-1H-inden-2-ylamino)-6-propan-2-ylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 177322956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).