3-[5-amino-6-[2-[4-(6-amino-2-methylpyrimidin-4-yl)-3-pyridinyl]acetyl]-3-fluoro-2-pyridinyl]-4-fluoro-N,N-dimethylbenzamide

C26H23F2N7O2 — CID 162012880

About 3-[5-amino-6-[2-[4-(6-amino-2-methylpyrimidin-4-yl)-3-pyridinyl]acetyl]-3-fluoro-2-pyridinyl]-4-fluoro-N,N-dimethylbenzamide

3-[5-amino-6-[2-[4-(6-amino-2-methylpyrimidin-4-yl)-3-pyridinyl]acetyl]-3-fluoro-2-pyridinyl]-4-fluoro-N,N-dimethylbenzamide (PubChem CID 162012880) has the molecular formula C26H23F2N7O2 and a molecular weight of 503.51 g/mol. Its IUPAC name is 3-[5-amino-6-[2-[4-(6-amino-2-methylpyrimidin-4-yl)-3-pyridinyl]acetyl]-3-fluoro-2-pyridinyl]-4-fluoro-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[5-amino-6-[2-[4-(6-amino-2-methylpyrimidin-4-yl)-3-pyridinyl]acetyl]-3-fluoro-2-pyridinyl]-4-fluoro-N,N-dimethylbenzamide
• PubChem CID: 162012880
• Molecular Formula: C26H23F2N7O2
• Molecular Weight: 503.51 g/mol
• Exact Mass: 503.19
• IUPAC Name: 3-[5-amino-6-[2-[4-(6-amino-2-methylpyrimidin-4-yl)-3-pyridinyl]acetyl]-3-fluoro-2-pyridinyl]-4-fluoro-N,N-dimethylbenzamide
• SMILES: Cc1nc(N)cc(-c2ccncc2CC(=O)c2nc(-c3cc(C(=O)N(C)C)ccc3F)c(F)cc2N)n1
• InChI: InChI=1S/C26H23F2N7O2/c1-13-32-21(11-23(30)33-13)16-6-7-31-12-15(16)9-22(36)25-20(29)10-19(28)24(34-25)17-8-14(4-5-18(17)27)26(37)35(2)3/h4-8,10-12H,9,29H2,1-3H3,(H2,30,32,33)
• InChIKey: YTSAERHVLUJJLZ-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 140.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.51
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-6-[2-[4-(6-amino-2-methylpyrimidin-4-yl)-3-pyridinyl]acetyl]-3-fluoro-2-pyridinyl]-4-fluoro-N,N-dimethylbenzamide?

The IUPAC name of 3-[5-amino-6-[2-[4-(6-amino-2-methylpyrimidin-4-yl)-3-pyridinyl]acetyl]-3-fluoro-2-pyridinyl]-4-fluoro-N,N-dimethylbenzamide (CID 162012880) is 3-[5-amino-6-[2-[4-(6-amino-2-methylpyrimidin-4-yl)-3-pyridinyl]acetyl]-3-fluoro-2-pyridinyl]-4-fluoro-N,N-dimethylbenzamide.

What is the SMILES notation for 3-[5-amino-6-[2-[4-(6-amino-2-methylpyrimidin-4-yl)-3-pyridinyl]acetyl]-3-fluoro-2-pyridinyl]-4-fluoro-N,N-dimethylbenzamide?

The canonical SMILES for 3-[5-amino-6-[2-[4-(6-amino-2-methylpyrimidin-4-yl)-3-pyridinyl]acetyl]-3-fluoro-2-pyridinyl]-4-fluoro-N,N-dimethylbenzamide is Cc1nc(N)cc(-c2ccncc2CC(=O)c2nc(-c3cc(C(=O)N(C)C)ccc3F)c(F)cc2N)n1.

What is the InChIKey of 3-[5-amino-6-[2-[4-(6-amino-2-methylpyrimidin-4-yl)-3-pyridinyl]acetyl]-3-fluoro-2-pyridinyl]-4-fluoro-N,N-dimethylbenzamide?

The InChIKey is YTSAERHVLUJJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N7O2/c1-13-32-21(11-23(30)33-13)16-6-7-31-12-15(16)9-22(36)25-20(29)10-19(28)24(34-25)17-8-14(4-5-18(17)27)26(37)35(2)3/h4-8,10-12H,9,29H2,1-3H3,(H2,30,32,33).

What are the key properties of 3-[5-amino-6-[2-[4-(6-amino-2-methylpyrimidin-4-yl)-3-pyridinyl]acetyl]-3-fluoro-2-pyridinyl]-4-fluoro-N,N-dimethylbenzamide?

3-[5-amino-6-[2-[4-(6-amino-2-methylpyrimidin-4-yl)-3-pyridinyl]acetyl]-3-fluoro-2-pyridinyl]-4-fluoro-N,N-dimethylbenzamide has a molecular weight of 503.51 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-amino-6-[2-[4-(6-amino-2-methylpyrimidin-4-yl)-3-pyridinyl]acetyl]-3-fluoro-2-pyridinyl]-4-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 162012880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).