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

C25H24F2N4O3S — CID 155307033

IUPAC5'-[(3,4-difluorophenyl)methyl]-3'-methyl-2'-[5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one
SMILESCc1cnc(N[C@H]2CCOC2)nc1-c1sc2c(c1C)C(=O)N(Cc1ccc(F)c(F)c1)C21COC1
InChIInChI=1S/C25H24F2N4O3S/c1-13-8-28-24(29-16-5-6-33-10-16)30-20(13)21-14(2)19-22(35-21)25(11-34-12-25)31(23(19)32)9-15-3-4-17(26)18(27)7-15/h3-4,7-8,16H,5-6,9-12H2,1-2H3,(H,28,29,30)/t16-/m0/s1
InChIKeyHFWAVELEKWRDJR-INIZCTEOSA-N
MW498.56 g/mol
LogP4.18
Rot. Bonds5

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

5'-[(3,4-difluorophenyl)methyl]-3'-methyl-2'-[5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one (PubChem CID 155307033) has the molecular formula C25H24F2N4O3S and a molecular weight of 498.56 g/mol. Its IUPAC name is 5'-[(3,4-difluorophenyl)methyl]-3'-methyl-2'-[5-methyl-2-[[(3S)-oxolan-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'-methyl-2'-[5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one
PubChem CID155307033
Molecular FormulaC25H24F2N4O3S
Molecular Weight498.56 g/mol
Exact Mass498.15
IUPAC Name5'-[(3,4-difluorophenyl)methyl]-3'-methyl-2'-[5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one
SMILESCc1cnc(N[C@H]2CCOC2)nc1-c1sc2c(c1C)C(=O)N(Cc1ccc(F)c(F)c1)C21COC1
InChIInChI=1S/C25H24F2N4O3S/c1-13-8-28-24(29-16-5-6-33-10-16)30-20(13)21-14(2)19-22(35-21)25(11-34-12-25)31(23(19)32)9-15-3-4-17(26)18(27)7-15/h3-4,7-8,16H,5-6,9-12H2,1-2H3,(H,28,29,30)/t16-/m0/s1
InChIKeyHFWAVELEKWRDJR-INIZCTEOSA-N
XLogP4.18
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 ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5'-[(3,4-difluorophenyl)methyl]-3'-methyl-2'-[5-methyl-2-[[(3S)-oxolan-3-yl]amino]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'-[(3,4-difluorophenyl)methyl]-3'-methyl-2'-[5-methyl-2-[[(3S)-oxolan-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'-methyl-2'-[5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one (CID 155307033) is 5'-[(3,4-difluorophenyl)methyl]-3'-methyl-2'-[5-methyl-2-[[(3S)-oxolan-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'-methyl-2'-[5-methyl-2-[[(3S)-oxolan-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'-methyl-2'-[5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one is Cc1cnc(N[C@H]2CCOC2)nc1-c1sc2c(c1C)C(=O)N(Cc1ccc(F)c(F)c1)C21COC1.
What is the InChIKey of 5'-[(3,4-difluorophenyl)methyl]-3'-methyl-2'-[5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one?
The InChIKey is HFWAVELEKWRDJR-INIZCTEOSA-N. The full InChI is InChI=1S/C25H24F2N4O3S/c1-13-8-28-24(29-16-5-6-33-10-16)30-20(13)21-14(2)19-22(35-21)25(11-34-12-25)31(23(19)32)9-15-3-4-17(26)18(27)7-15/h3-4,7-8,16H,5-6,9-12H2,1-2H3,(H,28,29,30)/t16-/m0/s1.
What are the key properties of 5'-[(3,4-difluorophenyl)methyl]-3'-methyl-2'-[5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one?
5'-[(3,4-difluorophenyl)methyl]-3'-methyl-2'-[5-methyl-2-[[(3S)-oxolan-3-yl]amino]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 4.18, 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]-3'-methyl-2'-[5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one is sourced from PubChem (CID 155307033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).