N-[5-[[6-[(3R)-3-benzyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-4-methoxyphenyl]prop-2-enamide

C32H42N8O3 — CID 155695795

About N-[5-[[6-[(3R)-3-benzyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-4-methoxyphenyl]prop-2-enamide

N-[5-[[6-[(3R)-3-benzyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 155695795) has the molecular formula C32H42N8O3 and a molecular weight of 586.74 g/mol. Its IUPAC name is N-[5-[[6-[(3R)-3-benzyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[6-[(3R)-3-benzyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 155695795
• Molecular Formula: C32H42N8O3
• Molecular Weight: 586.74 g/mol
• Exact Mass: 586.34
• IUPAC Name: N-[5-[[6-[(3R)-3-benzyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@H]3Cc3ccccc3)ncn2)c(OC)cc1N1CCN(CCN(C)C)CC1
• InChI: InChI=1S/C32H42N8O3/c1-5-32(41)36-26-20-27(29(42-4)21-28(26)39-16-14-38(15-17-39)13-12-37(2)3)35-30-22-31(34-23-33-30)40-25(11-18-43-40)19-24-9-7-6-8-10-24/h5-10,20-23,25H,1,11-19H2,2-4H3,(H,36,41)(H,33,34,35)/t25-/m0/s1
• InChIKey: OEVHPIKRYHFMIL-VWLOTQADSA-N
• XLogP: 3.79
• TPSA: 98.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.74
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[6-[(3R)-3-benzyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[6-[(3R)-3-benzyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-4-methoxyphenyl]prop-2-enamide (CID 155695795) is N-[5-[[6-[(3R)-3-benzyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[6-[(3R)-3-benzyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[6-[(3R)-3-benzyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@H]3Cc3ccccc3)ncn2)c(OC)cc1N1CCN(CCN(C)C)CC1.

What is the InChIKey of N-[5-[[6-[(3R)-3-benzyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is OEVHPIKRYHFMIL-VWLOTQADSA-N. The full InChI is InChI=1S/C32H42N8O3/c1-5-32(41)36-26-20-27(29(42-4)21-28(26)39-16-14-38(15-17-39)13-12-37(2)3)35-30-22-31(34-23-33-30)40-25(11-18-43-40)19-24-9-7-6-8-10-24/h5-10,20-23,25H,1,11-19H2,2-4H3,(H,36,41)(H,33,34,35)/t25-/m0/s1.

What are the key properties of N-[5-[[6-[(3R)-3-benzyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[6-[(3R)-3-benzyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 586.74 g/mol, XLogP of 3.79, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[6-[(3R)-3-benzyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 155695795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).