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

C23H22F2N4O2S — CID 155307028

IUPAC5'-[(3,4-difluorophenyl)methyl]-2'-[5-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one
SMILESCc1cnc(NC(C)C)nc1-c1cc2c(s1)C1(COC1)N(Cc1ccc(F)c(F)c1)C2=O
InChIInChI=1S/C23H22F2N4O2S/c1-12(2)27-22-26-8-13(3)19(28-22)18-7-15-20(32-18)23(10-31-11-23)29(21(15)30)9-14-4-5-16(24)17(25)6-14/h4-8,12H,9-11H2,1-3H3,(H,26,27,28)
InChIKeyUSRGAGPQORVISV-UHFFFAOYSA-N
MW456.52 g/mol
LogP4.49
Rot. Bonds5

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

5'-[(3,4-difluorophenyl)methyl]-2'-[5-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one (PubChem CID 155307028) has the molecular formula C23H22F2N4O2S and a molecular weight of 456.52 g/mol. Its IUPAC name is 5'-[(3,4-difluorophenyl)methyl]-2'-[5-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one.

Molecular Properties

Compound Name5'-[(3,4-difluorophenyl)methyl]-2'-[5-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one
PubChem CID155307028
Molecular FormulaC23H22F2N4O2S
Molecular Weight456.52 g/mol
Exact Mass456.14
IUPAC Name5'-[(3,4-difluorophenyl)methyl]-2'-[5-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one
SMILESCc1cnc(NC(C)C)nc1-c1cc2c(s1)C1(COC1)N(Cc1ccc(F)c(F)c1)C2=O
InChIInChI=1S/C23H22F2N4O2S/c1-12(2)27-22-26-8-13(3)19(28-22)18-7-15-20(32-18)23(10-31-11-23)29(21(15)30)9-14-4-5-16(24)17(25)6-14/h4-8,12H,9-11H2,1-3H3,(H,26,27,28)
InChIKeyUSRGAGPQORVISV-UHFFFAOYSA-N
XLogP4.49
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5'-[(3,4-difluorophenyl)methyl]-2'-[5-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one?
The IUPAC name of 5'-[(3,4-difluorophenyl)methyl]-2'-[5-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one (CID 155307028) is 5'-[(3,4-difluorophenyl)methyl]-2'-[5-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one.
What is the SMILES notation for 5'-[(3,4-difluorophenyl)methyl]-2'-[5-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one?
The canonical SMILES for 5'-[(3,4-difluorophenyl)methyl]-2'-[5-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one is Cc1cnc(NC(C)C)nc1-c1cc2c(s1)C1(COC1)N(Cc1ccc(F)c(F)c1)C2=O.
What is the InChIKey of 5'-[(3,4-difluorophenyl)methyl]-2'-[5-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one?
The InChIKey is USRGAGPQORVISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O2S/c1-12(2)27-22-26-8-13(3)19(28-22)18-7-15-20(32-18)23(10-31-11-23)29(21(15)30)9-14-4-5-16(24)17(25)6-14/h4-8,12H,9-11H2,1-3H3,(H,26,27,28).
What are the key properties of 5'-[(3,4-difluorophenyl)methyl]-2'-[5-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one?
5'-[(3,4-difluorophenyl)methyl]-2'-[5-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one has a molecular weight of 456.52 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-[(3,4-difluorophenyl)methyl]-2'-[5-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one is sourced from PubChem (CID 155307028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).