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

C25H24F2N4O3S — CID 155307029

IUPAC5'-[(3,4-difluorophenyl)methyl]-2'-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one
SMILESCc1cnc(NC2CCOCC2)nc1-c1cc2c(s1)C1(COC1)N(Cc1ccc(F)c(F)c1)C2=O
InChIInChI=1S/C25H24F2N4O3S/c1-14-10-28-24(29-16-4-6-33-7-5-16)30-21(14)20-9-17-22(35-20)25(12-34-13-25)31(23(17)32)11-15-2-3-18(26)19(27)8-15/h2-3,8-10,16H,4-7,11-13H2,1H3,(H,28,29,30)
InChIKeyUOMLAILCTLMAEV-UHFFFAOYSA-N
MW498.56 g/mol
LogP4.26
Rot. Bonds5

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

5'-[(3,4-difluorophenyl)methyl]-2'-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one (PubChem CID 155307029) has the molecular formula C25H24F2N4O3S and a molecular weight of 498.56 g/mol. Its IUPAC name is 5'-[(3,4-difluorophenyl)methyl]-2'-[5-methyl-2-(oxan-4-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-(oxan-4-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one
PubChem CID155307029
Molecular FormulaC25H24F2N4O3S
Molecular Weight498.56 g/mol
Exact Mass498.15
IUPAC Name5'-[(3,4-difluorophenyl)methyl]-2'-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one
SMILESCc1cnc(NC2CCOCC2)nc1-c1cc2c(s1)C1(COC1)N(Cc1ccc(F)c(F)c1)C2=O
InChIInChI=1S/C25H24F2N4O3S/c1-14-10-28-24(29-16-4-6-33-7-5-16)30-21(14)20-9-17-22(35-20)25(12-34-13-25)31(23(17)32)11-15-2-3-18(26)19(27)8-15/h2-3,8-10,16H,4-7,11-13H2,1H3,(H,28,29,30)
InChIKeyUOMLAILCTLMAEV-UHFFFAOYSA-N
XLogP4.26
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

(4-(4-(5-(3-Methoxypropyl)thiophen-2-yl)pyrimidin-2-ylamino)phenyl)(4-(pyrrolidin-1-yl)piperidin-1-yl)methanone
CID 44406636
(4-Pyrrolidin-1-ylpiperidin-1-yl)-[4-[[4-[5-(2,2,2-trifluoroethoxymethyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]methanone
CID 168271720
N-[(3S,3aR,6S,6aR)-3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]thiophene-2-carboxamide
CID 11913353
N-[(3S,3aR,6S,6aR)-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(dimethylamino)benzamide
CID 11911745
2-[2-(2,4-Difluoroanilino)pyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one
CID 121408799
2-(2-Chloro-5-fluoropyrimidin-4-yl)-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one
CID 121408800
2-[2-Chloro-5-(trifluoromethyl)pyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one
CID 121408829
2-[2-(2,4-Difluoroanilino)-5-methylpyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one
CID 121408835
2-[2-(4-Fluoro-2-methylanilino)-5-methylpyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one
CID 121408850
2-[2-Chloro-5-(trifluoromethyl)pyrimidin-4-yl]-5-[2-(2-hydroxyethylamino)ethyl]-6,6-dimethylthieno[2,3-c]pyrrol-4-one
CID 121446432
5-[2-[Ethyl(2-hydroxyethyl)amino]ethyl]-2-[2-(4-fluoro-2-methylanilino)-5-methylpyrimidin-4-yl]-6,6-dimethylthieno[2,3-c]pyrrol-4-one
CID 138700205
5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3'-fluoro-2'-[2-(oxetan-3-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one
CID 155306988

Frequently Asked Questions

What is the IUPAC name of 5'-[(3,4-difluorophenyl)methyl]-2'-[5-methyl-2-(oxan-4-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-(oxan-4-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one (CID 155307029) is 5'-[(3,4-difluorophenyl)methyl]-2'-[5-methyl-2-(oxan-4-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-(oxan-4-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-(oxan-4-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one is Cc1cnc(NC2CCOCC2)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-(oxan-4-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one?
The InChIKey is UOMLAILCTLMAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O3S/c1-14-10-28-24(29-16-4-6-33-7-5-16)30-21(14)20-9-17-22(35-20)25(12-34-13-25)31(23(17)32)11-15-2-3-18(26)19(27)8-15/h2-3,8-10,16H,4-7,11-13H2,1H3,(H,28,29,30).
What are the key properties of 5'-[(3,4-difluorophenyl)methyl]-2'-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one?
5'-[(3,4-difluorophenyl)methyl]-2'-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one has a molecular weight of 498.56 g/mol, XLogP of 4.26, 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-(oxan-4-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one is sourced from PubChem (CID 155307029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).