2-[2-chloro-5-[2-(furan-3-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone

C32H32ClN5O3 — CID 157189221

About 2-[2-chloro-5-[2-(furan-3-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone

2-[2-chloro-5-[2-(furan-3-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone (PubChem CID 157189221) has the molecular formula C32H32ClN5O3 and a molecular weight of 570.09 g/mol. Its IUPAC name is 2-[2-chloro-5-[2-(furan-3-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone.

Molecular Properties

• Compound Name: 2-[2-chloro-5-[2-(furan-3-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
• PubChem CID: 157189221
• Molecular Formula: C32H32ClN5O3
• Molecular Weight: 570.09 g/mol
• Exact Mass: 569.22
• IUPAC Name: 2-[2-chloro-5-[2-(furan-3-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
• SMILES: Cc1cc(C(=O)Cc2cc(Oc3nc(-c4ccoc4)nc4ccn(C)c34)ccc2Cl)ccc1CN1CCN(C)CC1
• InChI: InChI=1S/C32H32ClN5O3/c1-21-16-22(4-5-23(21)19-38-13-11-36(2)12-14-38)29(39)18-25-17-26(6-7-27(25)33)41-32-30-28(8-10-37(30)3)34-31(35-32)24-9-15-40-20-24/h4-10,15-17,20H,11-14,18-19H2,1-3H3
• InChIKey: NUIHTBKLLYQRPG-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 76.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.09
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-[2-(furan-3-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone?

The IUPAC name of 2-[2-chloro-5-[2-(furan-3-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone (CID 157189221) is 2-[2-chloro-5-[2-(furan-3-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone.

What is the SMILES notation for 2-[2-chloro-5-[2-(furan-3-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone?

The canonical SMILES for 2-[2-chloro-5-[2-(furan-3-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone is Cc1cc(C(=O)Cc2cc(Oc3nc(-c4ccoc4)nc4ccn(C)c34)ccc2Cl)ccc1CN1CCN(C)CC1.

What is the InChIKey of 2-[2-chloro-5-[2-(furan-3-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone?

The InChIKey is NUIHTBKLLYQRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN5O3/c1-21-16-22(4-5-23(21)19-38-13-11-36(2)12-14-38)29(39)18-25-17-26(6-7-27(25)33)41-32-30-28(8-10-37(30)3)34-31(35-32)24-9-15-40-20-24/h4-10,15-17,20H,11-14,18-19H2,1-3H3.

What are the key properties of 2-[2-chloro-5-[2-(furan-3-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone?

2-[2-chloro-5-[2-(furan-3-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone has a molecular weight of 570.09 g/mol, XLogP of 6.16, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-5-[2-(furan-3-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone is sourced from PubChem (CID 157189221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).