(4S)-3-[6-[[(1R)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one

C25H21ClN8O2 — CID 155533930

About (4S)-3-[6-[[(1R)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one

(4S)-3-[6-[[(1R)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 155533930) has the molecular formula C25H21ClN8O2 and a molecular weight of 500.95 g/mol. Its IUPAC name is (4S)-3-[6-[[(1R)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-3-[6-[[(1R)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one
• PubChem CID: 155533930
• Molecular Formula: C25H21ClN8O2
• Molecular Weight: 500.95 g/mol
• Exact Mass: 500.15
• IUPAC Name: (4S)-3-[6-[[(1R)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one
• SMILES: C[C@@H](Nc1nc(N2C(=O)OC[C@@H]2c2ccccc2)c2cn[nH]c2n1)c1cn(-c2ccc(Cl)cc2)cn1
• InChI: InChI=1S/C25H21ClN8O2/c1-15(20-12-33(14-27-20)18-9-7-17(26)8-10-18)29-24-30-22-19(11-28-32-22)23(31-24)34-21(13-36-25(34)35)16-5-3-2-4-6-16/h2-12,14-15,21H,13H2,1H3,(H2,28,29,30,31,32)/t15-,21-/m1/s1
• InChIKey: DLAYPPZBDFFXGR-QVKFZJNVSA-N
• XLogP: 5.06
• TPSA: 113.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.95
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[6-[[(1R)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one?

The IUPAC name of (4S)-3-[6-[[(1R)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one (CID 155533930) is (4S)-3-[6-[[(1R)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S)-3-[6-[[(1R)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one?

The canonical SMILES for (4S)-3-[6-[[(1R)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one is C[C@@H](Nc1nc(N2C(=O)OC[C@@H]2c2ccccc2)c2cn[nH]c2n1)c1cn(-c2ccc(Cl)cc2)cn1.

What is the InChIKey of (4S)-3-[6-[[(1R)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one?

The InChIKey is DLAYPPZBDFFXGR-QVKFZJNVSA-N. The full InChI is InChI=1S/C25H21ClN8O2/c1-15(20-12-33(14-27-20)18-9-7-17(26)8-10-18)29-24-30-22-19(11-28-32-22)23(31-24)34-21(13-36-25(34)35)16-5-3-2-4-6-16/h2-12,14-15,21H,13H2,1H3,(H2,28,29,30,31,32)/t15-,21-/m1/s1.

What are the key properties of (4S)-3-[6-[[(1R)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one?

(4S)-3-[6-[[(1R)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 500.95 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-[6-[[(1R)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 155533930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).