N-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]thieno[3,2-d]pyrimidin-2-amine

C27H30N6OS — CID 163204432

About N-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]thieno[3,2-d]pyrimidin-2-amine

N-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]thieno[3,2-d]pyrimidin-2-amine (PubChem CID 163204432) has the molecular formula C27H30N6OS and a molecular weight of 486.65 g/mol. Its IUPAC name is N-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]thieno[3,2-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]thieno[3,2-d]pyrimidin-2-amine
• PubChem CID: 163204432
• Molecular Formula: C27H30N6OS
• Molecular Weight: 486.65 g/mol
• Exact Mass: 486.22
• IUPAC Name: N-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]thieno[3,2-d]pyrimidin-2-amine
• SMILES: CN(C)[C@@H]1CCN(c2cccc(Nc3nc(N4OCC[C@@H]4c4ccccc4)c4sccc4n3)c2)C1
• InChI: InChI=1S/C27H30N6OS/c1-31(2)22-11-14-32(18-22)21-10-6-9-20(17-21)28-27-29-23-13-16-35-25(23)26(30-27)33-24(12-15-34-33)19-7-4-3-5-8-19/h3-10,13,16-17,22,24H,11-12,14-15,18H2,1-2H3,(H,28,29,30)/t22-,24-/m1/s1
• InChIKey: PVFUMOCPMVGYKZ-ISKFKSNPSA-N
• XLogP: 5.46
• TPSA: 56.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.65
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]thieno[3,2-d]pyrimidin-2-amine?

The IUPAC name of N-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]thieno[3,2-d]pyrimidin-2-amine (CID 163204432) is N-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]thieno[3,2-d]pyrimidin-2-amine.

What is the SMILES notation for N-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]thieno[3,2-d]pyrimidin-2-amine?

The canonical SMILES for N-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]thieno[3,2-d]pyrimidin-2-amine is CN(C)[C@@H]1CCN(c2cccc(Nc3nc(N4OCC[C@@H]4c4ccccc4)c4sccc4n3)c2)C1.

What is the InChIKey of N-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]thieno[3,2-d]pyrimidin-2-amine?

The InChIKey is PVFUMOCPMVGYKZ-ISKFKSNPSA-N. The full InChI is InChI=1S/C27H30N6OS/c1-31(2)22-11-14-32(18-22)21-10-6-9-20(17-21)28-27-29-23-13-16-35-25(23)26(30-27)33-24(12-15-34-33)19-7-4-3-5-8-19/h3-10,13,16-17,22,24H,11-12,14-15,18H2,1-2H3,(H,28,29,30)/t22-,24-/m1/s1.

What are the key properties of N-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]thieno[3,2-d]pyrimidin-2-amine?

N-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]thieno[3,2-d]pyrimidin-2-amine has a molecular weight of 486.65 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]thieno[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 163204432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).