2-[5-[[6-[(3S)-3-benzyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methoxyphenyl]prop-2-enamide

C31H37N7O3 — CID 175870253

About 2-[5-[[6-[(3S)-3-benzyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methoxyphenyl]prop-2-enamide

2-[5-[[6-[(3S)-3-benzyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 175870253) has the molecular formula C31H37N7O3 and a molecular weight of 555.68 g/mol. Its IUPAC name is 2-[5-[[6-[(3S)-3-benzyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-[5-[[6-[(3S)-3-benzyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 175870253
• Molecular Formula: C31H37N7O3
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.30
• IUPAC Name: 2-[5-[[6-[(3S)-3-benzyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=C(C(N)=O)c1cc(Nc2cc(N3OCC[C@@H]3Cc3ccccc3)ncn2)c(OC)cc1N1C[C@@H]2C[C@H]1CN2CC
• InChI: InChI=1S/C31H37N7O3/c1-4-36-17-24-13-23(36)18-37(24)27-15-28(40-3)26(14-25(27)20(2)31(32)39)35-29-16-30(34-19-33-29)38-22(10-11-41-38)12-21-8-6-5-7-9-21/h5-9,14-16,19,22-24H,2,4,10-13,17-18H2,1,3H3,(H2,32,39)(H,33,34,35)/t22-,23+,24+/m1/s1
• InChIKey: OCNWABKTXOYAIC-SGNDLWITSA-N
• XLogP: 3.76
• TPSA: 109.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[6-[(3S)-3-benzyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of 2-[5-[[6-[(3S)-3-benzyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methoxyphenyl]prop-2-enamide (CID 175870253) is 2-[5-[[6-[(3S)-3-benzyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for 2-[5-[[6-[(3S)-3-benzyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for 2-[5-[[6-[(3S)-3-benzyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methoxyphenyl]prop-2-enamide is C=C(C(N)=O)c1cc(Nc2cc(N3OCC[C@@H]3Cc3ccccc3)ncn2)c(OC)cc1N1C[C@@H]2C[C@H]1CN2CC.

What is the InChIKey of 2-[5-[[6-[(3S)-3-benzyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is OCNWABKTXOYAIC-SGNDLWITSA-N. The full InChI is InChI=1S/C31H37N7O3/c1-4-36-17-24-13-23(36)18-37(24)27-15-28(40-3)26(14-25(27)20(2)31(32)39)35-29-16-30(34-19-33-29)38-22(10-11-41-38)12-21-8-6-5-7-9-21/h5-9,14-16,19,22-24H,2,4,10-13,17-18H2,1,3H3,(H2,32,39)(H,33,34,35)/t22-,23+,24+/m1/s1.

What are the key properties of 2-[5-[[6-[(3S)-3-benzyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methoxyphenyl]prop-2-enamide?

2-[5-[[6-[(3S)-3-benzyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 555.68 g/mol, XLogP of 3.76, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[6-[(3S)-3-benzyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 175870253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).