methyl 3-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxythiophene-2-carboxylate

C30H32N8O4S — CID 170672903

About methyl 3-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxythiophene-2-carboxylate

methyl 3-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxythiophene-2-carboxylate (PubChem CID 170672903) has the molecular formula C30H32N8O4S and a molecular weight of 600.71 g/mol. Its IUPAC name is methyl 3-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxythiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxythiophene-2-carboxylate
• PubChem CID: 170672903
• Molecular Formula: C30H32N8O4S
• Molecular Weight: 600.71 g/mol
• Exact Mass: 600.23
• IUPAC Name: methyl 3-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxythiophene-2-carboxylate
• SMILES: COC(=O)c1sccc1O[C@H]1CCN(CC(=O)Nc2cccc3c(-c4nc(Nc5cc(C)n(C)n5)ncc4C)c[nH]c23)C1
• InChI: InChI=1S/C30H32N8O4S/c1-17-13-32-30(34-24-12-18(2)37(3)36-24)35-26(17)21-14-31-27-20(21)6-5-7-22(27)33-25(39)16-38-10-8-19(15-38)42-23-9-11-43-28(23)29(40)41-4/h5-7,9,11-14,19,31H,8,10,15-16H2,1-4H3,(H,33,39)(H,32,34,35,36)/t19-/m0/s1
• InChIKey: MDCUVXIDFVZDAE-IBGZPJMESA-N
• XLogP: 4.66
• TPSA: 139.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.71
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxythiophene-2-carboxylate?

The IUPAC name of methyl 3-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxythiophene-2-carboxylate (CID 170672903) is methyl 3-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxythiophene-2-carboxylate.

What is the SMILES notation for methyl 3-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxythiophene-2-carboxylate?

The canonical SMILES for methyl 3-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxythiophene-2-carboxylate is COC(=O)c1sccc1O[C@H]1CCN(CC(=O)Nc2cccc3c(-c4nc(Nc5cc(C)n(C)n5)ncc4C)c[nH]c23)C1.

What is the InChIKey of methyl 3-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxythiophene-2-carboxylate?

The InChIKey is MDCUVXIDFVZDAE-IBGZPJMESA-N. The full InChI is InChI=1S/C30H32N8O4S/c1-17-13-32-30(34-24-12-18(2)37(3)36-24)35-26(17)21-14-31-27-20(21)6-5-7-22(27)33-25(39)16-38-10-8-19(15-38)42-23-9-11-43-28(23)29(40)41-4/h5-7,9,11-14,19,31H,8,10,15-16H2,1-4H3,(H,33,39)(H,32,34,35,36)/t19-/m0/s1.

What are the key properties of methyl 3-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxythiophene-2-carboxylate?

methyl 3-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxythiophene-2-carboxylate has a molecular weight of 600.71 g/mol, XLogP of 4.66, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(3S)-1-[2-[[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]oxythiophene-2-carboxylate is sourced from PubChem (CID 170672903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).