N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(4-phenylphenoxy)pyrrolidin-1-yl]acetamide

C36H36N8O2 — CID 170672755

About N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(4-phenylphenoxy)pyrrolidin-1-yl]acetamide

N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(4-phenylphenoxy)pyrrolidin-1-yl]acetamide (PubChem CID 170672755) has the molecular formula C36H36N8O2 and a molecular weight of 612.74 g/mol. Its IUPAC name is N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(4-phenylphenoxy)pyrrolidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(4-phenylphenoxy)pyrrolidin-1-yl]acetamide
• PubChem CID: 170672755
• Molecular Formula: C36H36N8O2
• Molecular Weight: 612.74 g/mol
• Exact Mass: 612.30
• IUPAC Name: N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(4-phenylphenoxy)pyrrolidin-1-yl]acetamide
• SMILES: Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4ccc(-c5ccccc5)cc4)C3)cccc12
• InChI: InChI=1S/C36H36N8O2/c1-23-19-38-36(40-32-18-24(2)43(3)42-32)41-34(23)30-20-37-35-29(30)10-7-11-31(35)39-33(45)22-44-17-16-28(21-44)46-27-14-12-26(13-15-27)25-8-5-4-6-9-25/h4-15,18-20,28,37H,16-17,21-22H2,1-3H3,(H,39,45)(H,38,40,41,42)/t28-/m0/s1
• InChIKey: SRGWPBXXWADDSM-NDEPHWFRSA-N
• XLogP: 6.48
• TPSA: 112.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.74
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(4-phenylphenoxy)pyrrolidin-1-yl]acetamide (CID 170672755) is N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(4-phenylphenoxy)pyrrolidin-1-yl]acetamide.

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

The canonical SMILES for N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(4-phenylphenoxy)pyrrolidin-1-yl]acetamide is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4ccc(-c5ccccc5)cc4)C3)cccc12.

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

The InChIKey is SRGWPBXXWADDSM-NDEPHWFRSA-N. The full InChI is InChI=1S/C36H36N8O2/c1-23-19-38-36(40-32-18-24(2)43(3)42-32)41-34(23)30-20-37-35-29(30)10-7-11-31(35)39-33(45)22-44-17-16-28(21-44)46-27-14-12-26(13-15-27)25-8-5-4-6-9-25/h4-15,18-20,28,37H,16-17,21-22H2,1-3H3,(H,39,45)(H,38,40,41,42)/t28-/m0/s1.

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

N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(4-phenylphenoxy)pyrrolidin-1-yl]acetamide has a molecular weight of 612.74 g/mol, XLogP of 6.48, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(4-phenylphenoxy)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 170672755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).