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

C23H20F2N4O3S — CID 155307026

IUPAC5'-[(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
SMILESCc1cnc(NC2COC2)nc1-c1cc2c(s1)C1(COC1)N(Cc1ccc(F)c(F)c1)C2=O
InChIInChI=1S/C23H20F2N4O3S/c1-12-6-26-22(27-14-8-31-9-14)28-19(12)18-5-15-20(33-18)23(10-32-11-23)29(21(15)30)7-13-2-3-16(24)17(25)4-13/h2-6,14H,7-11H2,1H3,(H,26,27,28)
InChIKeyRUBBXNWQHHTNNF-UHFFFAOYSA-N
MW470.50 g/mol
LogP3.48
Rot. Bonds5

About 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

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 155307026) has the molecular formula C23H20F2N4O3S and a molecular weight of 470.50 g/mol. Its IUPAC name is 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 Name5'-[(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 CID155307026
Molecular FormulaC23H20F2N4O3S
Molecular Weight470.50 g/mol
Exact Mass470.12
IUPAC Name5'-[(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
SMILESCc1cnc(NC2COC2)nc1-c1cc2c(s1)C1(COC1)N(Cc1ccc(F)c(F)c1)C2=O
InChIInChI=1S/C23H20F2N4O3S/c1-12-6-26-22(27-14-8-31-9-14)28-19(12)18-5-15-20(33-18)23(10-32-11-23)29(21(15)30)7-13-2-3-16(24)17(25)4-13/h2-6,14H,7-11H2,1H3,(H,26,27,28)
InChIKeyRUBBXNWQHHTNNF-UHFFFAOYSA-N
XLogP3.48
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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 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 155307026) is 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 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 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-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-(oxetan-3-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one?
The InChIKey is RUBBXNWQHHTNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O3S/c1-12-6-26-22(27-14-8-31-9-14)28-19(12)18-5-15-20(33-18)23(10-32-11-23)29(21(15)30)7-13-2-3-16(24)17(25)4-13/h2-6,14H,7-11H2,1H3,(H,26,27,28).
What are the key properties of 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?
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 470.50 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 155307026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).