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

C24H22ClFN4O3S — CID 155307040

IUPAC5'-[(3-chlorophenyl)methyl]-3'-fluoro-2'-[2-(oxan-4-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one
SMILESO=C1c2c(sc(-c3ccnc(NC4CCOCC4)n3)c2F)C2(COC2)N1Cc1cccc(Cl)c1
InChIInChI=1S/C24H22ClFN4O3S/c25-15-3-1-2-14(10-15)11-30-22(31)18-19(26)20(34-21(18)24(30)12-33-13-24)17-4-7-27-23(29-17)28-16-5-8-32-9-6-16/h1-4,7,10,16H,5-6,8-9,11-13H2,(H,27,28,29)
InChIKeyJNFRNGWOTHIPSS-UHFFFAOYSA-N
MW500.98 g/mol
LogP4.47
Rot. Bonds5

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

5'-[(3-chlorophenyl)methyl]-3'-fluoro-2'-[2-(oxan-4-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one (PubChem CID 155307040) has the molecular formula C24H22ClFN4O3S and a molecular weight of 500.98 g/mol. Its IUPAC name is 5'-[(3-chlorophenyl)methyl]-3'-fluoro-2'-[2-(oxan-4-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one.

Molecular Properties

Compound Name5'-[(3-chlorophenyl)methyl]-3'-fluoro-2'-[2-(oxan-4-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one
PubChem CID155307040
Molecular FormulaC24H22ClFN4O3S
Molecular Weight500.98 g/mol
Exact Mass500.11
IUPAC Name5'-[(3-chlorophenyl)methyl]-3'-fluoro-2'-[2-(oxan-4-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one
SMILESO=C1c2c(sc(-c3ccnc(NC4CCOCC4)n3)c2F)C2(COC2)N1Cc1cccc(Cl)c1
InChIInChI=1S/C24H22ClFN4O3S/c25-15-3-1-2-14(10-15)11-30-22(31)18-19(26)20(34-21(18)24(30)12-33-13-24)17-4-7-27-23(29-17)28-16-5-8-32-9-6-16/h1-4,7,10,16H,5-6,8-9,11-13H2,(H,27,28,29)
InChIKeyJNFRNGWOTHIPSS-UHFFFAOYSA-N
XLogP4.47
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.98
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 5'-[(3-chlorophenyl)methyl]-3'-fluoro-2'-[2-(oxan-4-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one?
The IUPAC name of 5'-[(3-chlorophenyl)methyl]-3'-fluoro-2'-[2-(oxan-4-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one (CID 155307040) is 5'-[(3-chlorophenyl)methyl]-3'-fluoro-2'-[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-chlorophenyl)methyl]-3'-fluoro-2'-[2-(oxan-4-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one?
The canonical SMILES for 5'-[(3-chlorophenyl)methyl]-3'-fluoro-2'-[2-(oxan-4-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one is O=C1c2c(sc(-c3ccnc(NC4CCOCC4)n3)c2F)C2(COC2)N1Cc1cccc(Cl)c1.
What is the InChIKey of 5'-[(3-chlorophenyl)methyl]-3'-fluoro-2'-[2-(oxan-4-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one?
The InChIKey is JNFRNGWOTHIPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O3S/c25-15-3-1-2-14(10-15)11-30-22(31)18-19(26)20(34-21(18)24(30)12-33-13-24)17-4-7-27-23(29-17)28-16-5-8-32-9-6-16/h1-4,7,10,16H,5-6,8-9,11-13H2,(H,27,28,29).
What are the key properties of 5'-[(3-chlorophenyl)methyl]-3'-fluoro-2'-[2-(oxan-4-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one?
5'-[(3-chlorophenyl)methyl]-3'-fluoro-2'-[2-(oxan-4-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one has a molecular weight of 500.98 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-[(3-chlorophenyl)methyl]-3'-fluoro-2'-[2-(oxan-4-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one is sourced from PubChem (CID 155307040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).