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

C30H33N9O2 — CID 170673157

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

N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-pyridin-4-yloxypiperidin-1-yl)acetamide (PubChem CID 170673157) has the molecular formula C30H33N9O2 and a molecular weight of 551.66 g/mol. Its IUPAC name is N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-pyridin-4-yloxypiperidin-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-(4-pyridin-4-yloxypiperidin-1-yl)acetamide
• PubChem CID: 170673157
• Molecular Formula: C30H33N9O2
• Molecular Weight: 551.66 g/mol
• Exact Mass: 551.28
• IUPAC Name: N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-pyridin-4-yloxypiperidin-1-yl)acetamide
• SMILES: Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CCC(Oc4ccncc4)CC3)cccc12
• InChI: InChI=1S/C30H33N9O2/c1-19-16-33-30(35-26-15-20(2)38(3)37-26)36-28(19)24-17-32-29-23(24)5-4-6-25(29)34-27(40)18-39-13-9-22(10-14-39)41-21-7-11-31-12-8-21/h4-8,11-12,15-17,22,32H,9-10,13-14,18H2,1-3H3,(H,34,40)(H,33,35,36,37)
• InChIKey: JACOQBVSKXYNSY-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 125.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.66
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-(4-pyridin-4-yloxypiperidin-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-(4-pyridin-4-yloxypiperidin-1-yl)acetamide (CID 170673157) is N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-pyridin-4-yloxypiperidin-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-(4-pyridin-4-yloxypiperidin-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-(4-pyridin-4-yloxypiperidin-1-yl)acetamide is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CCC(Oc4ccncc4)CC3)cccc12.

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

The InChIKey is JACOQBVSKXYNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N9O2/c1-19-16-33-30(35-26-15-20(2)38(3)37-26)36-28(19)24-17-32-29-23(24)5-4-6-25(29)34-27(40)18-39-13-9-22(10-14-39)41-21-7-11-31-12-8-21/h4-8,11-12,15-17,22,32H,9-10,13-14,18H2,1-3H3,(H,34,40)(H,33,35,36,37).

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

N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-pyridin-4-yloxypiperidin-1-yl)acetamide has a molecular weight of 551.66 g/mol, XLogP of 4.60, 8 rotatable bonds, 3 hydrogen bond donors, and 9 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-(4-pyridin-4-yloxypiperidin-1-yl)acetamide is sourced from PubChem (CID 170673157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).