5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2'-[5-fluoro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3'-methylspiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one

C25H22ClFN6O3S — CID 155306989

About 5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2'-[5-fluoro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3'-methylspiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one

5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2'-[5-fluoro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3'-methylspiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one (PubChem CID 155306989) has the molecular formula C25H22ClFN6O3S and a molecular weight of 541.01 g/mol. Its IUPAC name is 5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2'-[5-fluoro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3'-methylspiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one.

Molecular Properties

• Compound Name: 5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2'-[5-fluoro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3'-methylspiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one
• PubChem CID: 155306989
• Molecular Formula: C25H22ClFN6O3S
• Molecular Weight: 541.01 g/mol
• Exact Mass: 540.11
• IUPAC Name: 5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2'-[5-fluoro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3'-methylspiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one
• SMILES: Cc1c(-c2nc(Nc3ccnn3C)ncc2F)sc2c1C(=O)N([C@H](CO)c1cccc(Cl)c1)C21COC1
• InChI: InChI=1S/C25H22ClFN6O3S/c1-13-19-22(37-21(13)20-16(27)9-28-24(31-20)30-18-6-7-29-32(18)2)25(11-36-12-25)33(23(19)35)17(10-34)14-4-3-5-15(26)8-14/h3-9,17,34H,10-12H2,1-2H3,(H,28,30,31)/t17-/m1/s1
• InChIKey: TUHNRRBFYBEIEC-QGZVFWFLSA-N
• XLogP: 4.20
• TPSA: 105.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.01
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2'-[5-fluoro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3'-methylspiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one?

The IUPAC name of 5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2'-[5-fluoro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3'-methylspiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one (CID 155306989) is 5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2'-[5-fluoro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3'-methylspiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one.

What is the SMILES notation for 5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2'-[5-fluoro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3'-methylspiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one?

The canonical SMILES for 5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2'-[5-fluoro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3'-methylspiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one is Cc1c(-c2nc(Nc3ccnn3C)ncc2F)sc2c1C(=O)N([C@H](CO)c1cccc(Cl)c1)C21COC1.

What is the InChIKey of 5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2'-[5-fluoro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3'-methylspiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one?

The InChIKey is TUHNRRBFYBEIEC-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H22ClFN6O3S/c1-13-19-22(37-21(13)20-16(27)9-28-24(31-20)30-18-6-7-29-32(18)2)25(11-36-12-25)33(23(19)35)17(10-34)14-4-3-5-15(26)8-14/h3-9,17,34H,10-12H2,1-2H3,(H,28,30,31)/t17-/m1/s1.

What are the key properties of 5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2'-[5-fluoro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3'-methylspiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one?

5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2'-[5-fluoro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3'-methylspiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one has a molecular weight of 541.01 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2'-[5-fluoro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3'-methylspiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one is sourced from PubChem (CID 155306989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).