N-[4-methoxy-5-[[6-(3-naphthalen-1-yl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide

C39H46N8O4 — CID 175193992

About N-[4-methoxy-5-[[6-(3-naphthalen-1-yl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide

N-[4-methoxy-5-[[6-(3-naphthalen-1-yl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide (PubChem CID 175193992) has the molecular formula C39H46N8O4 and a molecular weight of 690.85 g/mol. Its IUPAC name is N-[4-methoxy-5-[[6-(3-naphthalen-1-yl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-methoxy-5-[[6-(3-naphthalen-1-yl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 175193992
• Molecular Formula: C39H46N8O4
• Molecular Weight: 690.85 g/mol
• Exact Mass: 690.36
• IUPAC Name: N-[4-methoxy-5-[[6-(3-naphthalen-1-yl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCCC3c3cccc4ccccc34)ncn2)c(OC)cc1N1CCC(N2CCN(C3COC3)CC2)CC1
• InChI: InChI=1S/C39H46N8O4/c1-3-39(48)43-32-21-33(36(49-2)22-35(32)46-14-11-28(12-15-46)44-16-18-45(19-17-44)29-24-50-25-29)42-37-23-38(41-26-40-37)47-34(13-20-51-47)31-10-6-8-27-7-4-5-9-30(27)31/h3-10,21-23,26,28-29,34H,1,11-20,24-25H2,2H3,(H,43,48)(H,40,41,42)
• InChIKey: YGUNHLWCFKWJGC-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 107.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	690.85
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-5-[[6-(3-naphthalen-1-yl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[4-methoxy-5-[[6-(3-naphthalen-1-yl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide (CID 175193992) is N-[4-methoxy-5-[[6-(3-naphthalen-1-yl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-methoxy-5-[[6-(3-naphthalen-1-yl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-methoxy-5-[[6-(3-naphthalen-1-yl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCCC3c3cccc4ccccc34)ncn2)c(OC)cc1N1CCC(N2CCN(C3COC3)CC2)CC1.

What is the InChIKey of N-[4-methoxy-5-[[6-(3-naphthalen-1-yl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide?

The InChIKey is YGUNHLWCFKWJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N8O4/c1-3-39(48)43-32-21-33(36(49-2)22-35(32)46-14-11-28(12-15-46)44-16-18-45(19-17-44)29-24-50-25-29)42-37-23-38(41-26-40-37)47-34(13-20-51-47)31-10-6-8-27-7-4-5-9-30(27)31/h3-10,21-23,26,28-29,34H,1,11-20,24-25H2,2H3,(H,43,48)(H,40,41,42).

What are the key properties of N-[4-methoxy-5-[[6-(3-naphthalen-1-yl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide?

N-[4-methoxy-5-[[6-(3-naphthalen-1-yl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 690.85 g/mol, XLogP of 5.37, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methoxy-5-[[6-(3-naphthalen-1-yl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 175193992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).