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

C25H22ClFN6O3S — CID 155306997

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

5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3'-fluoro-2'-[6-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one (PubChem CID 155306997) 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]-3'-fluoro-2'-[6-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one.

Molecular Properties

• Compound Name: 5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3'-fluoro-2'-[6-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one
• PubChem CID: 155306997
• Molecular Formula: C25H22ClFN6O3S
• Molecular Weight: 541.01 g/mol
• Exact Mass: 540.11
• IUPAC Name: 5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3'-fluoro-2'-[6-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one
• SMILES: Cc1cc(-c2sc3c(c2F)C(=O)N([C@H](CO)c2cccc(Cl)c2)C32COC2)nc(Nc2ccnn2C)n1
• InChI: InChI=1S/C25H22ClFN6O3S/c1-13-8-16(30-24(29-13)31-18-6-7-28-32(18)2)21-20(27)19-22(37-21)25(11-36-12-25)33(23(19)35)17(10-34)14-4-3-5-15(26)9-14/h3-9,17,34H,10-12H2,1-2H3,(H,29,30,31)/t17-/m1/s1
• InChIKey: ZTENAYMVBTZSAT-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]-3'-fluoro-2'-[6-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one?

The IUPAC name of 5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3'-fluoro-2'-[6-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one (CID 155306997) is 5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3'-fluoro-2'-[6-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one.

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

The canonical SMILES for 5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3'-fluoro-2'-[6-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one is Cc1cc(-c2sc3c(c2F)C(=O)N([C@H](CO)c2cccc(Cl)c2)C32COC2)nc(Nc2ccnn2C)n1.

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

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

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

5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3'-fluoro-2'-[6-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[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]-3'-fluoro-2'-[6-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one is sourced from PubChem (CID 155306997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).