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]oxy-N-methyl-1,2-oxazole-5-carboxamide

C29H32N10O4 — CID 170673072

About 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]oxy-N-methyl-1,2-oxazole-5-carboxamide

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]oxy-N-methyl-1,2-oxazole-5-carboxamide (PubChem CID 170673072) has the molecular formula C29H32N10O4 and a molecular weight of 584.64 g/mol. Its IUPAC name is 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]oxy-N-methyl-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: 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]oxy-N-methyl-1,2-oxazole-5-carboxamide
• PubChem CID: 170673072
• Molecular Formula: C29H32N10O4
• Molecular Weight: 584.64 g/mol
• Exact Mass: 584.26
• IUPAC Name: 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]oxy-N-methyl-1,2-oxazole-5-carboxamide
• SMILES: CNC(=O)c1cc(O[C@H]2CCN(CC(=O)Nc3cccc4c(-c5nc(Nc6cc(C)n(C)n6)ncc5C)c[nH]c34)C2)no1
• InChI: InChI=1S/C29H32N10O4/c1-16-12-32-29(34-23-10-17(2)38(4)36-23)35-26(16)20-13-31-27-19(20)6-5-7-21(27)33-24(40)15-39-9-8-18(14-39)42-25-11-22(43-37-25)28(41)30-3/h5-7,10-13,18,31H,8-9,14-15H2,1-4H3,(H,30,41)(H,33,40)(H,32,34,35,36)/t18-/m0/s1
• InChIKey: SYPAIJHBBONYCU-SFHVURJKSA-N
• XLogP: 3.16
• TPSA: 168.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.64
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 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]oxy-N-methyl-1,2-oxazole-5-carboxamide?

The IUPAC name of 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]oxy-N-methyl-1,2-oxazole-5-carboxamide (CID 170673072) is 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]oxy-N-methyl-1,2-oxazole-5-carboxamide.

What is the SMILES notation for 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]oxy-N-methyl-1,2-oxazole-5-carboxamide?

The canonical SMILES for 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]oxy-N-methyl-1,2-oxazole-5-carboxamide is CNC(=O)c1cc(O[C@H]2CCN(CC(=O)Nc3cccc4c(-c5nc(Nc6cc(C)n(C)n6)ncc5C)c[nH]c34)C2)no1.

What is the InChIKey of 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]oxy-N-methyl-1,2-oxazole-5-carboxamide?

The InChIKey is SYPAIJHBBONYCU-SFHVURJKSA-N. The full InChI is InChI=1S/C29H32N10O4/c1-16-12-32-29(34-23-10-17(2)38(4)36-23)35-26(16)20-13-31-27-19(20)6-5-7-21(27)33-24(40)15-39-9-8-18(14-39)42-25-11-22(43-37-25)28(41)30-3/h5-7,10-13,18,31H,8-9,14-15H2,1-4H3,(H,30,41)(H,33,40)(H,32,34,35,36)/t18-/m0/s1.

What are the key properties of 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]oxy-N-methyl-1,2-oxazole-5-carboxamide?

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]oxy-N-methyl-1,2-oxazole-5-carboxamide has a molecular weight of 584.64 g/mol, XLogP of 3.16, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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]oxy-N-methyl-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 170673072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).