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

C24H19F3N6O2S — CID 155307037

IUPAC5'-[(3,4-difluorophenyl)methyl]-3'-fluoro-2'-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one
SMILESCc1cnc(Nc2ccnn2C)nc1-c1sc2c(c1F)C(=O)N(Cc1ccc(F)c(F)c1)C21COC1
InChIInChI=1S/C24H19F3N6O2S/c1-12-8-28-23(30-16-5-6-29-32(16)2)31-19(12)20-18(27)17-21(36-20)24(10-35-11-24)33(22(17)34)9-13-3-4-14(25)15(26)7-13/h3-8H,9-11H2,1-2H3,(H,28,30,31)
InChIKeyXDAPUPPHEXJUPE-UHFFFAOYSA-N
MW512.52 g/mol
LogP4.29
Rot. Bonds5

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

5'-[(3,4-difluorophenyl)methyl]-3'-fluoro-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 155307037) has the molecular formula C24H19F3N6O2S and a molecular weight of 512.52 g/mol. Its IUPAC name is 5'-[(3,4-difluorophenyl)methyl]-3'-fluoro-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 Name5'-[(3,4-difluorophenyl)methyl]-3'-fluoro-2'-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one
PubChem CID155307037
Molecular FormulaC24H19F3N6O2S
Molecular Weight512.52 g/mol
Exact Mass512.12
IUPAC Name5'-[(3,4-difluorophenyl)methyl]-3'-fluoro-2'-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one
SMILESCc1cnc(Nc2ccnn2C)nc1-c1sc2c(c1F)C(=O)N(Cc1ccc(F)c(F)c1)C21COC1
InChIInChI=1S/C24H19F3N6O2S/c1-12-8-28-23(30-16-5-6-29-32(16)2)31-19(12)20-18(27)17-21(36-20)24(10-35-11-24)33(22(17)34)9-13-3-4-14(25)15(26)7-13/h3-8H,9-11H2,1-2H3,(H,28,30,31)
InChIKeyXDAPUPPHEXJUPE-UHFFFAOYSA-N
XLogP4.29
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.52
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

Temuterkib
CID 121408882
4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[3-(4-fluorophenyl)oxetan-3-yl]thiophene-2-carboxamide
CID 169552601
Sonvuterkib
CID 167291485
5'-[(3-Fluorophenyl)methyl]-2'-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-pyrrolo[3,4-d][1,3]thiazole]-4'-one
CID 156460911
5'-[(3-Fluorophenyl)methyl]-2'-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-pyrrolo[3,4-d][1,3]thiazole]-4'-one
CID 156460923
5-[(3-Fluorophenyl)methyl]-2-[2-[[2-(2-methoxyethyl)pyrazol-3-yl]amino]-5-methylpyrimidin-4-yl]-6,6-dimethylpyrrolo[3,4-d][1,3]thiazol-4-one
CID 156462971
Temuterkib Mesylate
CID 155907802
2-[5-Fluoro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one
CID 121408802
6,6-Dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-[2-(2,2,6,6-tetrafluoromorpholin-4-yl)ethyl]thieno[2,3-c]pyrrol-4-one
CID 121408803
5-[2-(3,3-Difluoropyrrolidin-1-yl)ethyl]-6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thieno[2,3-c]pyrrol-4-one
CID 121408807
5-[2-(6,6-Difluoro-1,4-oxazepan-4-yl)ethyl]-6,6-dimethyl-2-{2-[(1-methyl-1H-pyrazol-5-yl)amino]pyrimidin-4-yl}-5,6-dihydro-4H-thieno[2,3-c]pyrrol-4-one
CID 121408857
6,6-Dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one
CID 121408877

Frequently Asked Questions

What is the IUPAC name of 5'-[(3,4-difluorophenyl)methyl]-3'-fluoro-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 5'-[(3,4-difluorophenyl)methyl]-3'-fluoro-2'-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one (CID 155307037) is 5'-[(3,4-difluorophenyl)methyl]-3'-fluoro-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 5'-[(3,4-difluorophenyl)methyl]-3'-fluoro-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 5'-[(3,4-difluorophenyl)methyl]-3'-fluoro-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(c1F)C(=O)N(Cc1ccc(F)c(F)c1)C21COC1.
What is the InChIKey of 5'-[(3,4-difluorophenyl)methyl]-3'-fluoro-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 XDAPUPPHEXJUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N6O2S/c1-12-8-28-23(30-16-5-6-29-32(16)2)31-19(12)20-18(27)17-21(36-20)24(10-35-11-24)33(22(17)34)9-13-3-4-14(25)15(26)7-13/h3-8H,9-11H2,1-2H3,(H,28,30,31).
What are the key properties of 5'-[(3,4-difluorophenyl)methyl]-3'-fluoro-2'-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one?
5'-[(3,4-difluorophenyl)methyl]-3'-fluoro-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 512.52 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-[(3,4-difluorophenyl)methyl]-3'-fluoro-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 155307037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).