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

C28H29N9O2 — CID 170673262

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

N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(3-pyridin-3-yloxyazetidin-1-yl)acetamide (PubChem CID 170673262) has the molecular formula C28H29N9O2 and a molecular weight of 523.60 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-pyridin-3-yloxyazetidin-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-pyridin-3-yloxyazetidin-1-yl)acetamide
• PubChem CID: 170673262
• Molecular Formula: C28H29N9O2
• Molecular Weight: 523.60 g/mol
• Exact Mass: 523.24
• IUPAC Name: N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(3-pyridin-3-yloxyazetidin-1-yl)acetamide
• SMILES: Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC(Oc4cccnc4)C3)cccc12
• InChI: InChI=1S/C28H29N9O2/c1-17-11-31-28(33-24-10-18(2)36(3)35-24)34-26(17)22-13-30-27-21(22)7-4-8-23(27)32-25(38)16-37-14-20(15-37)39-19-6-5-9-29-12-19/h4-13,20,30H,14-16H2,1-3H3,(H,32,38)(H,31,33,34,35)
• InChIKey: LNYGVRDHYZQJOQ-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 125.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.60
LogP ≤ 5	3.82
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-(3-pyridin-3-yloxyazetidin-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-pyridin-3-yloxyazetidin-1-yl)acetamide (CID 170673262) is N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(3-pyridin-3-yloxyazetidin-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-pyridin-3-yloxyazetidin-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-pyridin-3-yloxyazetidin-1-yl)acetamide is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC(Oc4cccnc4)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-pyridin-3-yloxyazetidin-1-yl)acetamide?

The InChIKey is LNYGVRDHYZQJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N9O2/c1-17-11-31-28(33-24-10-18(2)36(3)35-24)34-26(17)22-13-30-27-21(22)7-4-8-23(27)32-25(38)16-37-14-20(15-37)39-19-6-5-9-29-12-19/h4-13,20,30H,14-16H2,1-3H3,(H,32,38)(H,31,33,34,35).

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-pyridin-3-yloxyazetidin-1-yl)acetamide?

N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(3-pyridin-3-yloxyazetidin-1-yl)acetamide has a molecular weight of 523.60 g/mol, XLogP of 3.82, 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-(3-pyridin-3-yloxyazetidin-1-yl)acetamide is sourced from PubChem (CID 170673262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).