N-[4-[4-[(1R,4R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]-2-methoxyphenyl]-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine

C32H41N7O2 — CID 166135234

About N-[4-[4-[(1R,4R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]-2-methoxyphenyl]-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine

N-[4-[4-[(1R,4R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]-2-methoxyphenyl]-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine (PubChem CID 166135234) has the molecular formula C32H41N7O2 and a molecular weight of 555.73 g/mol. Its IUPAC name is N-[4-[4-[(1R,4R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]-2-methoxyphenyl]-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[4-[4-[(1R,4R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]-2-methoxyphenyl]-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine
• PubChem CID: 166135234
• Molecular Formula: C32H41N7O2
• Molecular Weight: 555.73 g/mol
• Exact Mass: 555.33
• IUPAC Name: N-[4-[4-[(1R,4R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]-2-methoxyphenyl]-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine
• SMILES: CCN1C[C@H]2C[C@@H]1CN2C1CCN(c2ccc(Nc3cc(N4OCC[C@@H]4c4ccccc4)ncn3)c(OC)c2)CC1
• InChI: InChI=1S/C32H41N7O2/c1-3-36-20-27-17-26(36)21-38(27)24-11-14-37(15-12-24)25-9-10-28(30(18-25)40-2)35-31-19-32(34-22-33-31)39-29(13-16-41-39)23-7-5-4-6-8-23/h4-10,18-19,22,24,26-27,29H,3,11-17,20-21H2,1-2H3,(H,33,34,35)/t26-,27-,29-/m1/s1
• InChIKey: MGRKZISDJKJZIH-LSMIHOHGSA-N
• XLogP: 4.86
• TPSA: 69.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.73
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(1R,4R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]-2-methoxyphenyl]-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine?

The IUPAC name of N-[4-[4-[(1R,4R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]-2-methoxyphenyl]-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine (CID 166135234) is N-[4-[4-[(1R,4R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]-2-methoxyphenyl]-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine.

What is the SMILES notation for N-[4-[4-[(1R,4R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]-2-methoxyphenyl]-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine?

The canonical SMILES for N-[4-[4-[(1R,4R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]-2-methoxyphenyl]-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine is CCN1C[C@H]2C[C@@H]1CN2C1CCN(c2ccc(Nc3cc(N4OCC[C@@H]4c4ccccc4)ncn3)c(OC)c2)CC1.

What is the InChIKey of N-[4-[4-[(1R,4R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]-2-methoxyphenyl]-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine?

The InChIKey is MGRKZISDJKJZIH-LSMIHOHGSA-N. The full InChI is InChI=1S/C32H41N7O2/c1-3-36-20-27-17-26(36)21-38(27)24-11-14-37(15-12-24)25-9-10-28(30(18-25)40-2)35-31-19-32(34-22-33-31)39-29(13-16-41-39)23-7-5-4-6-8-23/h4-10,18-19,22,24,26-27,29H,3,11-17,20-21H2,1-2H3,(H,33,34,35)/t26-,27-,29-/m1/s1.

What are the key properties of N-[4-[4-[(1R,4R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]-2-methoxyphenyl]-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine?

N-[4-[4-[(1R,4R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]-2-methoxyphenyl]-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine has a molecular weight of 555.73 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[(1R,4R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]-2-methoxyphenyl]-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine is sourced from PubChem (CID 166135234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).