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

C37H48N8O4 — CID 155136964

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

N-[4-methoxy-2-[4-[4-(oxan-4-yl)piperazin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 155136964) has the molecular formula C37H48N8O4 and a molecular weight of 668.84 g/mol. Its IUPAC name is N-[4-methoxy-2-[4-[4-(oxan-4-yl)piperazin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-methoxy-2-[4-[4-(oxan-4-yl)piperazin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 155136964
• Molecular Formula: C37H48N8O4
• Molecular Weight: 668.84 g/mol
• Exact Mass: 668.38
• IUPAC Name: N-[4-methoxy-2-[4-[4-(oxan-4-yl)piperazin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3ccccc3)ncn2)c(OC)cc1N1CCC(N2CCN(C3CCOCC3)CC2)CC1
• InChI: InChI=1S/C37H48N8O4/c1-3-37(46)41-30-23-31(40-35-25-36(39-26-38-35)45-32(13-22-49-45)27-7-5-4-6-8-27)34(47-2)24-33(30)44-14-9-28(10-15-44)42-16-18-43(19-17-42)29-11-20-48-21-12-29/h3-8,23-26,28-29,32H,1,9-22H2,2H3,(H,41,46)(H,38,39,40)/t32-/m1/s1
• InChIKey: CQJDJCFPNDHZQY-JGCGQSQUSA-N
• XLogP: 5.00
• TPSA: 107.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	668.84
LogP ≤ 5	5.00
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-2-[4-[4-(oxan-4-yl)piperazin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[4-methoxy-2-[4-[4-(oxan-4-yl)piperazin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 155136964) is N-[4-methoxy-2-[4-[4-(oxan-4-yl)piperazin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[4-methoxy-2-[4-[4-(oxan-4-yl)piperazin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3ccccc3)ncn2)c(OC)cc1N1CCC(N2CCN(C3CCOCC3)CC2)CC1.

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

The InChIKey is CQJDJCFPNDHZQY-JGCGQSQUSA-N. The full InChI is InChI=1S/C37H48N8O4/c1-3-37(46)41-30-23-31(40-35-25-36(39-26-38-35)45-32(13-22-49-45)27-7-5-4-6-8-27)34(47-2)24-33(30)44-14-9-28(10-15-44)42-16-18-43(19-17-42)29-11-20-48-21-12-29/h3-8,23-26,28-29,32H,1,9-22H2,2H3,(H,41,46)(H,38,39,40)/t32-/m1/s1.

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

N-[4-methoxy-2-[4-[4-(oxan-4-yl)piperazin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 668.84 g/mol, XLogP of 5.00, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methoxy-2-[4-[4-(oxan-4-yl)piperazin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 155136964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).