6-[(3R)-3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]-N-[2-methoxy-4-[4-(4-prop-2-enylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine

C32H39F2N7O2 — CID 166135273

About 6-[(3R)-3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]-N-[2-methoxy-4-[4-(4-prop-2-enylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine

6-[(3R)-3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]-N-[2-methoxy-4-[4-(4-prop-2-enylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine (PubChem CID 166135273) has the molecular formula C32H39F2N7O2 and a molecular weight of 591.71 g/mol. Its IUPAC name is 6-[(3R)-3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]-N-[2-methoxy-4-[4-(4-prop-2-enylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[(3R)-3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]-N-[2-methoxy-4-[4-(4-prop-2-enylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine
• PubChem CID: 166135273
• Molecular Formula: C32H39F2N7O2
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.31
• IUPAC Name: 6-[(3R)-3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]-N-[2-methoxy-4-[4-(4-prop-2-enylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine
• SMILES: C=CCN1CCN(C2CCN(c3ccc(Nc4cc(N5OCC[C@@H]5c5cccc(F)c5F)ncn4)c(OC)c3)CC2)CC1
• InChI: InChI=1S/C32H39F2N7O2/c1-3-12-38-15-17-40(18-16-38)23-9-13-39(14-10-23)24-7-8-27(29(20-24)42-2)37-30-21-31(36-22-35-30)41-28(11-19-43-41)25-5-4-6-26(33)32(25)34/h3-8,20-23,28H,1,9-19H2,2H3,(H,35,36,37)/t28-/m1/s1
• InChIKey: OLLGWPHPWXOPAI-MUUNZHRXSA-N
• XLogP: 5.16
• TPSA: 69.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.71
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]-N-[2-methoxy-4-[4-(4-prop-2-enylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine?

The IUPAC name of 6-[(3R)-3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]-N-[2-methoxy-4-[4-(4-prop-2-enylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine (CID 166135273) is 6-[(3R)-3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]-N-[2-methoxy-4-[4-(4-prop-2-enylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine.

What is the SMILES notation for 6-[(3R)-3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]-N-[2-methoxy-4-[4-(4-prop-2-enylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine?

The canonical SMILES for 6-[(3R)-3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]-N-[2-methoxy-4-[4-(4-prop-2-enylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine is C=CCN1CCN(C2CCN(c3ccc(Nc4cc(N5OCC[C@@H]5c5cccc(F)c5F)ncn4)c(OC)c3)CC2)CC1.

What is the InChIKey of 6-[(3R)-3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]-N-[2-methoxy-4-[4-(4-prop-2-enylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine?

The InChIKey is OLLGWPHPWXOPAI-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H39F2N7O2/c1-3-12-38-15-17-40(18-16-38)23-9-13-39(14-10-23)24-7-8-27(29(20-24)42-2)37-30-21-31(36-22-35-30)41-28(11-19-43-41)25-5-4-6-26(33)32(25)34/h3-8,20-23,28H,1,9-19H2,2H3,(H,35,36,37)/t28-/m1/s1.

What are the key properties of 6-[(3R)-3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]-N-[2-methoxy-4-[4-(4-prop-2-enylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine?

6-[(3R)-3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]-N-[2-methoxy-4-[4-(4-prop-2-enylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine has a molecular weight of 591.71 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3R)-3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]-N-[2-methoxy-4-[4-(4-prop-2-enylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine is sourced from PubChem (CID 166135273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).