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

C28H31N11O — CID 170715221

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

N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[3-(pyrimidin-4-ylamino)pyrrolidin-1-yl]acetamide (PubChem CID 170715221) has the molecular formula C28H31N11O and a molecular weight of 537.63 g/mol. Its IUPAC name is N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[3-(pyrimidin-4-ylamino)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-[3-(pyrimidin-4-ylamino)pyrrolidin-1-yl]acetamide
• PubChem CID: 170715221
• Molecular Formula: C28H31N11O
• Molecular Weight: 537.63 g/mol
• Exact Mass: 537.27
• IUPAC Name: N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[3-(pyrimidin-4-ylamino)pyrrolidin-1-yl]acetamide
• SMILES: Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CCC(Nc4ccncn4)C3)cccc12
• InChI: InChI=1S/C28H31N11O/c1-17-12-31-28(35-24-11-18(2)38(3)37-24)36-26(17)21-13-30-27-20(21)5-4-6-22(27)34-25(40)15-39-10-8-19(14-39)33-23-7-9-29-16-32-23/h4-7,9,11-13,16,19,30H,8,10,14-15H2,1-3H3,(H,34,40)(H,29,32,33)(H,31,35,36,37)
• InChIKey: JLQPSOBDSPNDAG-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 141.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.63
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-[3-(pyrimidin-4-ylamino)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-[3-(pyrimidin-4-ylamino)pyrrolidin-1-yl]acetamide (CID 170715221) is N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[3-(pyrimidin-4-ylamino)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-[3-(pyrimidin-4-ylamino)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-[3-(pyrimidin-4-ylamino)pyrrolidin-1-yl]acetamide is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CCC(Nc4ccncn4)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-[3-(pyrimidin-4-ylamino)pyrrolidin-1-yl]acetamide?

The InChIKey is JLQPSOBDSPNDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N11O/c1-17-12-31-28(35-24-11-18(2)38(3)37-24)36-26(17)21-13-30-27-20(21)5-4-6-22(27)34-25(40)15-39-10-8-19(14-39)33-23-7-9-29-16-32-23/h4-7,9,11-13,16,19,30H,8,10,14-15H2,1-3H3,(H,34,40)(H,29,32,33)(H,31,35,36,37).

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

N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[3-(pyrimidin-4-ylamino)pyrrolidin-1-yl]acetamide has a molecular weight of 537.63 g/mol, XLogP of 3.63, 8 rotatable bonds, 4 hydrogen bond donors, and 10 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-[3-(pyrimidin-4-ylamino)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 170715221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).