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

C24H20ClFN6O3S — CID 155306990

About 5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3'-fluoro-2'-[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'-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one (PubChem CID 155306990) has the molecular formula C24H20ClFN6O3S and a molecular weight of 526.98 g/mol. Its IUPAC name is 5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3'-fluoro-2'-[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'-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one
• PubChem CID: 155306990
• Molecular Formula: C24H20ClFN6O3S
• Molecular Weight: 526.98 g/mol
• Exact Mass: 526.10
• IUPAC Name: 5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3'-fluoro-2'-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one
• SMILES: Cn1nccc1Nc1nccc(-c2sc3c(c2F)C(=O)N([C@H](CO)c2cccc(Cl)c2)C32COC2)n1
• InChI: InChI=1S/C24H20ClFN6O3S/c1-31-17(6-8-28-31)30-23-27-7-5-15(29-23)20-19(26)18-21(36-20)24(11-35-12-24)32(22(18)34)16(10-33)13-3-2-4-14(25)9-13/h2-9,16,33H,10-12H2,1H3,(H,27,29,30)/t16-/m1/s1
• InChIKey: RKMGYRHSOLDHOX-MRXNPFEDSA-N
• XLogP: 3.89
• TPSA: 105.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.98
LogP ≤ 5	3.89
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'-[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'-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one (CID 155306990) is 5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3'-fluoro-2'-[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'-[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'-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one is Cn1nccc1Nc1nccc(-c2sc3c(c2F)C(=O)N([C@H](CO)c2cccc(Cl)c2)C32COC2)n1.

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

The InChIKey is RKMGYRHSOLDHOX-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H20ClFN6O3S/c1-31-17(6-8-28-31)30-23-27-7-5-15(29-23)20-19(26)18-21(36-20)24(11-35-12-24)32(22(18)34)16(10-33)13-3-2-4-14(25)9-13/h2-9,16,33H,10-12H2,1H3,(H,27,29,30)/t16-/m1/s1.

What are the key properties of 5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3'-fluoro-2'-[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'-[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 526.98 g/mol, XLogP of 3.89, 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'-[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 155306990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).