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

C32H37N11O3 — CID 170672879

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

N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[6-(3-hydroxypyrrolidin-1-yl)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide (PubChem CID 170672879) has the molecular formula C32H37N11O3 and a molecular weight of 623.72 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-[6-(3-hydroxypyrrolidin-1-yl)pyrimidin-4-yl]oxypyrrolidin-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-[6-(3-hydroxypyrrolidin-1-yl)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide
• PubChem CID: 170672879
• Molecular Formula: C32H37N11O3
• Molecular Weight: 623.72 g/mol
• Exact Mass: 623.31
• IUPAC Name: N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[6-(3-hydroxypyrrolidin-1-yl)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide
• SMILES: Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4cc(N5CCC(O)C5)ncn4)C3)cccc12
• InChI: InChI=1S/C32H37N11O3/c1-19-13-34-32(38-26-11-20(2)41(3)40-26)39-30(19)24-14-33-31-23(24)5-4-6-25(31)37-28(45)17-42-9-8-22(16-42)46-29-12-27(35-18-36-29)43-10-7-21(44)15-43/h4-6,11-14,18,21-22,33,44H,7-10,15-17H2,1-3H3,(H,37,45)(H,34,38,39,40)/t21?,22-/m0/s1
• InChIKey: DKFJDXLKWVADKV-KEKNWZKVSA-N
• XLogP: 3.17
• TPSA: 162.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.72
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-[6-(3-hydroxypyrrolidin-1-yl)pyrimidin-4-yl]oxypyrrolidin-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-[6-(3-hydroxypyrrolidin-1-yl)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide (CID 170672879) is N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[6-(3-hydroxypyrrolidin-1-yl)pyrimidin-4-yl]oxypyrrolidin-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-[6-(3-hydroxypyrrolidin-1-yl)pyrimidin-4-yl]oxypyrrolidin-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-[6-(3-hydroxypyrrolidin-1-yl)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4cc(N5CCC(O)C5)ncn4)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-[6-(3-hydroxypyrrolidin-1-yl)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide?

The InChIKey is DKFJDXLKWVADKV-KEKNWZKVSA-N. The full InChI is InChI=1S/C32H37N11O3/c1-19-13-34-32(38-26-11-20(2)41(3)40-26)39-30(19)24-14-33-31-23(24)5-4-6-25(31)37-28(45)17-42-9-8-22(16-42)46-29-12-27(35-18-36-29)43-10-7-21(44)15-43/h4-6,11-14,18,21-22,33,44H,7-10,15-17H2,1-3H3,(H,37,45)(H,34,38,39,40)/t21?,22-/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-[6-(3-hydroxypyrrolidin-1-yl)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide?

N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[6-(3-hydroxypyrrolidin-1-yl)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide has a molecular weight of 623.72 g/mol, XLogP of 3.17, 9 rotatable bonds, 4 hydrogen bond donors, and 12 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-[6-(3-hydroxypyrrolidin-1-yl)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide is sourced from PubChem (CID 170672879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).