3'-chloro-5'-[(3,4-difluorophenyl)methyl]-2'-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one

C24H19ClF2N6O2S — CID 155307038

About 3'-chloro-5'-[(3,4-difluorophenyl)methyl]-2'-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one

3'-chloro-5'-[(3,4-difluorophenyl)methyl]-2'-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one (PubChem CID 155307038) has the molecular formula C24H19ClF2N6O2S and a molecular weight of 528.97 g/mol. Its IUPAC name is 3'-chloro-5'-[(3,4-difluorophenyl)methyl]-2'-[5-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: 3'-chloro-5'-[(3,4-difluorophenyl)methyl]-2'-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one
• PubChem CID: 155307038
• Molecular Formula: C24H19ClF2N6O2S
• Molecular Weight: 528.97 g/mol
• Exact Mass: 528.09
• IUPAC Name: 3'-chloro-5'-[(3,4-difluorophenyl)methyl]-2'-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one
• SMILES: Cc1cnc(Nc2ccnn2C)nc1-c1sc2c(c1Cl)C(=O)N(Cc1ccc(F)c(F)c1)C21COC1
• InChI: InChI=1S/C24H19ClF2N6O2S/c1-12-8-28-23(30-16-5-6-29-32(16)2)31-19(12)20-18(25)17-21(36-20)24(10-35-11-24)33(22(17)34)9-13-3-4-14(26)15(27)7-13/h3-8H,9-11H2,1-2H3,(H,28,30,31)
• InChIKey: GRWVLOQRVBRBCA-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.97
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3'-chloro-5'-[(3,4-difluorophenyl)methyl]-2'-[5-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 3'-chloro-5'-[(3,4-difluorophenyl)methyl]-2'-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one (CID 155307038) is 3'-chloro-5'-[(3,4-difluorophenyl)methyl]-2'-[5-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 3'-chloro-5'-[(3,4-difluorophenyl)methyl]-2'-[5-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 3'-chloro-5'-[(3,4-difluorophenyl)methyl]-2'-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one is Cc1cnc(Nc2ccnn2C)nc1-c1sc2c(c1Cl)C(=O)N(Cc1ccc(F)c(F)c1)C21COC1.

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

The InChIKey is GRWVLOQRVBRBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF2N6O2S/c1-12-8-28-23(30-16-5-6-29-32(16)2)31-19(12)20-18(25)17-21(36-20)24(10-35-11-24)33(22(17)34)9-13-3-4-14(26)15(27)7-13/h3-8H,9-11H2,1-2H3,(H,28,30,31).

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

3'-chloro-5'-[(3,4-difluorophenyl)methyl]-2'-[5-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 528.97 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-chloro-5'-[(3,4-difluorophenyl)methyl]-2'-[5-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 155307038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).