[2-chloro-4-[[5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone

C25H29ClFN7O2 — CID 90876614

About [2-chloro-4-[[5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone

[2-chloro-4-[[5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 90876614) has the molecular formula C25H29ClFN7O2 and a molecular weight of 514.01 g/mol. Its IUPAC name is [2-chloro-4-[[5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [2-chloro-4-[[5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 90876614
• Molecular Formula: C25H29ClFN7O2
• Molecular Weight: 514.01 g/mol
• Exact Mass: 513.21
• IUPAC Name: [2-chloro-4-[[5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
• SMILES: CC1CC(c2ncc(-c3nc(Nc4ccc(C(=O)N5CCN(C)CC5)c(Cl)c4)ncc3F)[nH]2)CCO1
• InChI: InChI=1S/C25H29ClFN7O2/c1-15-11-16(5-10-36-15)23-28-14-21(31-23)22-20(27)13-29-25(32-22)30-17-3-4-18(19(26)12-17)24(35)34-8-6-33(2)7-9-34/h3-4,12-16H,5-11H2,1-2H3,(H,28,31)(H,29,30,32)
• InChIKey: GVCWOFWEDUOKOR-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 99.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.01
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[[5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?

The IUPAC name of [2-chloro-4-[[5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 90876614) is [2-chloro-4-[[5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.

What is the SMILES notation for [2-chloro-4-[[5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?

The canonical SMILES for [2-chloro-4-[[5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is CC1CC(c2ncc(-c3nc(Nc4ccc(C(=O)N5CCN(C)CC5)c(Cl)c4)ncc3F)[nH]2)CCO1.

What is the InChIKey of [2-chloro-4-[[5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?

The InChIKey is GVCWOFWEDUOKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN7O2/c1-15-11-16(5-10-36-15)23-28-14-21(31-23)22-20(27)13-29-25(32-22)30-17-3-4-18(19(26)12-17)24(35)34-8-6-33(2)7-9-34/h3-4,12-16H,5-11H2,1-2H3,(H,28,31)(H,29,30,32).

What are the key properties of [2-chloro-4-[[5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?

[2-chloro-4-[[5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 514.01 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-[[5-fluoro-4-[2-(2-methyloxan-4-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 90876614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).