1-[4-[8-(8-chloronaphthalen-1-yl)-7-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]purin-6-yl]piperazin-1-yl]prop-2-en-1-one

C29H32ClN7O2 — CID 162374099

About 1-[4-[8-(8-chloronaphthalen-1-yl)-7-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]purin-6-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[8-(8-chloronaphthalen-1-yl)-7-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]purin-6-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 162374099) has the molecular formula C29H32ClN7O2 and a molecular weight of 546.08 g/mol. Its IUPAC name is 1-[4-[8-(8-chloronaphthalen-1-yl)-7-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]purin-6-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[8-(8-chloronaphthalen-1-yl)-7-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]purin-6-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 162374099
• Molecular Formula: C29H32ClN7O2
• Molecular Weight: 546.08 g/mol
• Exact Mass: 545.23
• IUPAC Name: 1-[4-[8-(8-chloronaphthalen-1-yl)-7-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]purin-6-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3nc(-c4cccc5cccc(Cl)c45)n(C)c23)CC1
• InChI: InChI=1S/C29H32ClN7O2/c1-4-23(38)36-14-16-37(17-15-36)28-25-26(32-29(33-28)39-18-20-10-7-13-34(20)2)31-27(35(25)3)21-11-5-8-19-9-6-12-22(30)24(19)21/h4-6,8-9,11-12,20H,1,7,10,13-18H2,2-3H3/t20-/m0/s1
• InChIKey: VDXIEHGZNAHZGG-FQEVSTJZSA-N
• XLogP: 4.14
• TPSA: 79.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.08
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-(8-chloronaphthalen-1-yl)-7-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]purin-6-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[8-(8-chloronaphthalen-1-yl)-7-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]purin-6-yl]piperazin-1-yl]prop-2-en-1-one (CID 162374099) is 1-[4-[8-(8-chloronaphthalen-1-yl)-7-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]purin-6-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[8-(8-chloronaphthalen-1-yl)-7-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]purin-6-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[8-(8-chloronaphthalen-1-yl)-7-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]purin-6-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3nc(-c4cccc5cccc(Cl)c45)n(C)c23)CC1.

What is the InChIKey of 1-[4-[8-(8-chloronaphthalen-1-yl)-7-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]purin-6-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is VDXIEHGZNAHZGG-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H32ClN7O2/c1-4-23(38)36-14-16-37(17-15-36)28-25-26(32-29(33-28)39-18-20-10-7-13-34(20)2)31-27(35(25)3)21-11-5-8-19-9-6-12-22(30)24(19)21/h4-6,8-9,11-12,20H,1,7,10,13-18H2,2-3H3/t20-/m0/s1.

What are the key properties of 1-[4-[8-(8-chloronaphthalen-1-yl)-7-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]purin-6-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[8-(8-chloronaphthalen-1-yl)-7-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]purin-6-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 546.08 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[8-(8-chloronaphthalen-1-yl)-7-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]purin-6-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 162374099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).