2-[3-(6-chloro-5-methylpyrimidin-4-yl)oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide

C29H31ClN10O2 — CID 174200986

About 2-[3-(6-chloro-5-methylpyrimidin-4-yl)oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide

2-[3-(6-chloro-5-methylpyrimidin-4-yl)oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide (PubChem CID 174200986) has the molecular formula C29H31ClN10O2 and a molecular weight of 587.09 g/mol. Its IUPAC name is 2-[3-(6-chloro-5-methylpyrimidin-4-yl)oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(6-chloro-5-methylpyrimidin-4-yl)oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide
• PubChem CID: 174200986
• Molecular Formula: C29H31ClN10O2
• Molecular Weight: 587.09 g/mol
• Exact Mass: 586.23
• IUPAC Name: 2-[3-(6-chloro-5-methylpyrimidin-4-yl)oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide
• SMILES: Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CCC(Oc4ncnc(Cl)c4C)C3)cccc12
• InChI: InChI=1S/C29H31ClN10O2/c1-16-11-32-29(36-23-10-17(2)39(4)38-23)37-25(16)21-12-31-26-20(21)6-5-7-22(26)35-24(41)14-40-9-8-19(13-40)42-28-18(3)27(30)33-15-34-28/h5-7,10-12,15,19,31H,8-9,13-14H2,1-4H3,(H,35,41)(H,32,36,37,38)
• InChIKey: DIJRZGQOBRSWNM-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 138.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.09
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-chloro-5-methylpyrimidin-4-yl)oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide?

The IUPAC name of 2-[3-(6-chloro-5-methylpyrimidin-4-yl)oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide (CID 174200986) is 2-[3-(6-chloro-5-methylpyrimidin-4-yl)oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide.

What is the SMILES notation for 2-[3-(6-chloro-5-methylpyrimidin-4-yl)oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide?

The canonical SMILES for 2-[3-(6-chloro-5-methylpyrimidin-4-yl)oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CCC(Oc4ncnc(Cl)c4C)C3)cccc12.

What is the InChIKey of 2-[3-(6-chloro-5-methylpyrimidin-4-yl)oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide?

The InChIKey is DIJRZGQOBRSWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN10O2/c1-16-11-32-29(36-23-10-17(2)39(4)38-23)37-25(16)21-12-31-26-20(21)6-5-7-22(26)35-24(41)14-40-9-8-19(13-40)42-28-18(3)27(30)33-15-34-28/h5-7,10-12,15,19,31H,8-9,13-14H2,1-4H3,(H,35,41)(H,32,36,37,38).

What are the key properties of 2-[3-(6-chloro-5-methylpyrimidin-4-yl)oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide?

2-[3-(6-chloro-5-methylpyrimidin-4-yl)oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide has a molecular weight of 587.09 g/mol, XLogP of 4.56, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(6-chloro-5-methylpyrimidin-4-yl)oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide is sourced from PubChem (CID 174200986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).