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

C23H19ClF2N4O3S — CID 155307036

About 3'-chloro-5'-[(3,4-difluorophenyl)methyl]-2'-[5-methyl-2-(oxetan-3-ylamino)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-(oxetan-3-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one (PubChem CID 155307036) has the molecular formula C23H19ClF2N4O3S and a molecular weight of 504.95 g/mol. Its IUPAC name is 3'-chloro-5'-[(3,4-difluorophenyl)methyl]-2'-[5-methyl-2-(oxetan-3-ylamino)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-(oxetan-3-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one
• PubChem CID: 155307036
• Molecular Formula: C23H19ClF2N4O3S
• Molecular Weight: 504.95 g/mol
• Exact Mass: 504.08
• IUPAC Name: 3'-chloro-5'-[(3,4-difluorophenyl)methyl]-2'-[5-methyl-2-(oxetan-3-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one
• SMILES: Cc1cnc(NC2COC2)nc1-c1sc2c(c1Cl)C(=O)N(Cc1ccc(F)c(F)c1)C21COC1
• InChI: InChI=1S/C23H19ClF2N4O3S/c1-11-5-27-22(28-13-7-32-8-13)29-18(11)19-17(24)16-20(34-19)23(9-33-10-23)30(21(16)31)6-12-2-3-14(25)15(26)4-12/h2-5,13H,6-10H2,1H3,(H,27,28,29)
• InChIKey: QJHHTNCGZJRNOF-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.95
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3'-chloro-5'-[(3,4-difluorophenyl)methyl]-2'-[5-methyl-2-(oxetan-3-ylamino)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-(oxetan-3-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one (CID 155307036) is 3'-chloro-5'-[(3,4-difluorophenyl)methyl]-2'-[5-methyl-2-(oxetan-3-ylamino)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-(oxetan-3-ylamino)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-(oxetan-3-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one is Cc1cnc(NC2COC2)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-(oxetan-3-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one?

The InChIKey is QJHHTNCGZJRNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2N4O3S/c1-11-5-27-22(28-13-7-32-8-13)29-18(11)19-17(24)16-20(34-19)23(9-33-10-23)30(21(16)31)6-12-2-3-14(25)15(26)4-12/h2-5,13H,6-10H2,1H3,(H,27,28,29).

What are the key properties of 3'-chloro-5'-[(3,4-difluorophenyl)methyl]-2'-[5-methyl-2-(oxetan-3-ylamino)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-(oxetan-3-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one has a molecular weight of 504.95 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-chloro-5'-[(3,4-difluorophenyl)methyl]-2'-[5-methyl-2-(oxetan-3-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one is sourced from PubChem (CID 155307036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).