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

C24H22F2N4O3S — CID 155307027

IUPAC5'-[(3,4-difluorophenyl)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-c1cc2c(s1)C1(COC1)N(Cc1ccc(F)c(F)c1)C2=O
InChIInChI=1S/C24H22F2N4O3S/c1-13-8-27-23(28-15-4-5-32-10-15)29-20(13)19-7-16-21(34-19)24(11-33-12-24)30(22(16)31)9-14-2-3-17(25)18(26)6-14/h2-3,6-8,15H,4-5,9-12H2,1H3,(H,27,28,29)/t15-/m0/s1
InChIKeyKCGJRIGGFKPEND-HNNXBMFYSA-N
MW484.53 g/mol
LogP3.87
Rot. Bonds5

About 5'-[(3,4-difluorophenyl)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]-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 155307027) has the molecular formula C24H22F2N4O3S and a molecular weight of 484.53 g/mol. Its IUPAC name is 5'-[(3,4-difluorophenyl)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]-2'-[5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one
PubChem CID155307027
Molecular FormulaC24H22F2N4O3S
Molecular Weight484.53 g/mol
Exact Mass484.14
IUPAC Name5'-[(3,4-difluorophenyl)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-c1cc2c(s1)C1(COC1)N(Cc1ccc(F)c(F)c1)C2=O
InChIInChI=1S/C24H22F2N4O3S/c1-13-8-27-23(28-15-4-5-32-10-15)29-20(13)19-7-16-21(34-19)24(11-33-12-24)30(22(16)31)9-14-2-3-17(25)18(26)6-14/h2-3,6-8,15H,4-5,9-12H2,1H3,(H,27,28,29)/t15-/m0/s1
InChIKeyKCGJRIGGFKPEND-HNNXBMFYSA-N
XLogP3.87
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5'-[(3,4-difluorophenyl)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]-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]-2'-[5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one (CID 155307027) is 5'-[(3,4-difluorophenyl)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]-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]-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-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-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one?
The InChIKey is KCGJRIGGFKPEND-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H22F2N4O3S/c1-13-8-27-23(28-15-4-5-32-10-15)29-20(13)19-7-16-21(34-19)24(11-33-12-24)30(22(16)31)9-14-2-3-17(25)18(26)6-14/h2-3,6-8,15H,4-5,9-12H2,1H3,(H,27,28,29)/t15-/m0/s1.
What are the key properties of 5'-[(3,4-difluorophenyl)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]-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 484.53 g/mol, XLogP of 3.87, 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-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one is sourced from PubChem (CID 155307027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).