[4-[[4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone

C25H31N7O2 — CID 16665954

About [4-[[4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone

[4-[[4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 16665954) has the molecular formula C25H31N7O2 and a molecular weight of 461.57 g/mol. Its IUPAC name is [4-[[4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[[4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 16665954
• Molecular Formula: C25H31N7O2
• Molecular Weight: 461.57 g/mol
• Exact Mass: 461.25
• IUPAC Name: [4-[[4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
• SMILES: Cc1ncc(-c2ccnc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)n2)n1C1CCOCC1
• InChI: InChI=1S/C25H31N7O2/c1-18-27-17-23(32(18)21-8-15-34-16-9-21)22-7-10-26-25(29-22)28-20-5-3-19(4-6-20)24(33)31-13-11-30(2)12-14-31/h3-7,10,17,21H,8-9,11-16H2,1-2H3,(H,26,28,29)
• InChIKey: ZDHGAOPRJUEXDP-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 88.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.57
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?

The IUPAC name of [4-[[4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 16665954) is [4-[[4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.

What is the SMILES notation for [4-[[4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?

The canonical SMILES for [4-[[4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is Cc1ncc(-c2ccnc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)n2)n1C1CCOCC1.

What is the InChIKey of [4-[[4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?

The InChIKey is ZDHGAOPRJUEXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O2/c1-18-27-17-23(32(18)21-8-15-34-16-9-21)22-7-10-26-25(29-22)28-20-5-3-19(4-6-20)24(33)31-13-11-30(2)12-14-31/h3-7,10,17,21H,8-9,11-16H2,1-2H3,(H,26,28,29).

What are the key properties of [4-[[4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?

[4-[[4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 461.57 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 16665954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).