2-[2-chloro-5-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone

C32H31ClN6O2 — CID 157168716

About 2-[2-chloro-5-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone

2-[2-chloro-5-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone (PubChem CID 157168716) has the molecular formula C32H31ClN6O2 and a molecular weight of 567.09 g/mol. Its IUPAC name is 2-[2-chloro-5-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone.

Molecular Properties

• Compound Name: 2-[2-chloro-5-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
• PubChem CID: 157168716
• Molecular Formula: C32H31ClN6O2
• Molecular Weight: 567.09 g/mol
• Exact Mass: 566.22
• IUPAC Name: 2-[2-chloro-5-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
• SMILES: Cc1cc(C(=O)Cc2cc(Oc3nc(-c4ccncc4)nc4cc[nH]c34)ccc2Cl)ccc1CN1CCN(C)CC1
• InChI: InChI=1S/C32H31ClN6O2/c1-21-17-23(3-4-24(21)20-39-15-13-38(2)14-16-39)29(40)19-25-18-26(5-6-27(25)33)41-32-30-28(9-12-35-30)36-31(37-32)22-7-10-34-11-8-22/h3-12,17-18,35H,13-16,19-20H2,1-2H3
• InChIKey: ANFCWNORNMPBJW-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 87.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.09
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone?

The IUPAC name of 2-[2-chloro-5-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone (CID 157168716) is 2-[2-chloro-5-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone.

What is the SMILES notation for 2-[2-chloro-5-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone?

The canonical SMILES for 2-[2-chloro-5-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone is Cc1cc(C(=O)Cc2cc(Oc3nc(-c4ccncc4)nc4cc[nH]c34)ccc2Cl)ccc1CN1CCN(C)CC1.

What is the InChIKey of 2-[2-chloro-5-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone?

The InChIKey is ANFCWNORNMPBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClN6O2/c1-21-17-23(3-4-24(21)20-39-15-13-38(2)14-16-39)29(40)19-25-18-26(5-6-27(25)33)41-32-30-28(9-12-35-30)36-31(37-32)22-7-10-34-11-8-22/h3-12,17-18,35H,13-16,19-20H2,1-2H3.

What are the key properties of 2-[2-chloro-5-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone?

2-[2-chloro-5-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone has a molecular weight of 567.09 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-5-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone is sourced from PubChem (CID 157168716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).