N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-2-[2-fluoro-4-[2-[[3-(methylamino)cyclobuta-1,3-dien-1-yl]amino]pyrimidin-5-yl]phenyl]acetamide

C26H24FN7O — CID 166877130

About N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-2-[2-fluoro-4-[2-[[3-(methylamino)cyclobuta-1,3-dien-1-yl]amino]pyrimidin-5-yl]phenyl]acetamide

N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-2-[2-fluoro-4-[2-[[3-(methylamino)cyclobuta-1,3-dien-1-yl]amino]pyrimidin-5-yl]phenyl]acetamide (PubChem CID 166877130) has the molecular formula C26H24FN7O and a molecular weight of 469.52 g/mol. Its IUPAC name is N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-2-[2-fluoro-4-[2-[[3-(methylamino)cyclobuta-1,3-dien-1-yl]amino]pyrimidin-5-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-2-[2-fluoro-4-[2-[[3-(methylamino)cyclobuta-1,3-dien-1-yl]amino]pyrimidin-5-yl]phenyl]acetamide
• PubChem CID: 166877130
• Molecular Formula: C26H24FN7O
• Molecular Weight: 469.52 g/mol
• Exact Mass: 469.20
• IUPAC Name: N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-2-[2-fluoro-4-[2-[[3-(methylamino)cyclobuta-1,3-dien-1-yl]amino]pyrimidin-5-yl]phenyl]acetamide
• SMILES: CNC1=CC(Nc2ncc(-c3ccc(CC(=O)Nc4ccc(C(C)(C)C#N)nc4)c(F)c3)cn2)=C1
• InChI: InChI=1S/C26H24FN7O/c1-26(2,15-28)23-7-6-19(14-30-23)33-24(35)9-17-5-4-16(8-22(17)27)18-12-31-25(32-13-18)34-21-10-20(11-21)29-3/h4-8,10-14,29H,9H2,1-3H3,(H,33,35)(H,31,32,34)
• InChIKey: MSPGHBDARGBKTL-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 115.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.52
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-2-[2-fluoro-4-[2-[[3-(methylamino)cyclobuta-1,3-dien-1-yl]amino]pyrimidin-5-yl]phenyl]acetamide?

The IUPAC name of N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-2-[2-fluoro-4-[2-[[3-(methylamino)cyclobuta-1,3-dien-1-yl]amino]pyrimidin-5-yl]phenyl]acetamide (CID 166877130) is N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-2-[2-fluoro-4-[2-[[3-(methylamino)cyclobuta-1,3-dien-1-yl]amino]pyrimidin-5-yl]phenyl]acetamide.

What is the SMILES notation for N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-2-[2-fluoro-4-[2-[[3-(methylamino)cyclobuta-1,3-dien-1-yl]amino]pyrimidin-5-yl]phenyl]acetamide?

The canonical SMILES for N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-2-[2-fluoro-4-[2-[[3-(methylamino)cyclobuta-1,3-dien-1-yl]amino]pyrimidin-5-yl]phenyl]acetamide is CNC1=CC(Nc2ncc(-c3ccc(CC(=O)Nc4ccc(C(C)(C)C#N)nc4)c(F)c3)cn2)=C1.

What is the InChIKey of N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-2-[2-fluoro-4-[2-[[3-(methylamino)cyclobuta-1,3-dien-1-yl]amino]pyrimidin-5-yl]phenyl]acetamide?

The InChIKey is MSPGHBDARGBKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN7O/c1-26(2,15-28)23-7-6-19(14-30-23)33-24(35)9-17-5-4-16(8-22(17)27)18-12-31-25(32-13-18)34-21-10-20(11-21)29-3/h4-8,10-14,29H,9H2,1-3H3,(H,33,35)(H,31,32,34).

What are the key properties of N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-2-[2-fluoro-4-[2-[[3-(methylamino)cyclobuta-1,3-dien-1-yl]amino]pyrimidin-5-yl]phenyl]acetamide?

N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-2-[2-fluoro-4-[2-[[3-(methylamino)cyclobuta-1,3-dien-1-yl]amino]pyrimidin-5-yl]phenyl]acetamide has a molecular weight of 469.52 g/mol, XLogP of 4.07, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-2-[2-fluoro-4-[2-[[3-(methylamino)cyclobuta-1,3-dien-1-yl]amino]pyrimidin-5-yl]phenyl]acetamide is sourced from PubChem (CID 166877130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).