(5S)-5-[[2-[4-(2-ethyl-6-fluoro-3H-inden-1-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one

C28H34FN5O2S — CID 58117872

IUPAC(5S)-5-[[2-[4-(2-ethyl-6-fluoro-3H-inden-1-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
SMILESCCC1=C(C2CCN(c3nc4c(c(N[C@H]5CCC(=O)N(C)C5)n3)S(=O)CC4)CC2)c2cc(F)ccc2C1
InChIInChI=1S/C28H34FN5O2S/c1-3-17-14-19-4-5-20(29)15-22(19)25(17)18-8-11-34(12-9-18)28-31-23-10-13-37(36)26(23)27(32-28)30-21-6-7-24(35)33(2)16-21/h4-5,15,18,21H,3,6-14,16H2,1-2H3,(H,30,31,32)/t21-,37?/m0/s1
InChIKeyHMCRLHMTOVNHCI-CTRYDFCHSA-N
MW523.68 g/mol
LogP3.95
Rot. Bonds5

About (5S)-5-[[2-[4-(2-ethyl-6-fluoro-3H-inden-1-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one

(5S)-5-[[2-[4-(2-ethyl-6-fluoro-3H-inden-1-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one (PubChem CID 58117872) has the molecular formula C28H34FN5O2S and a molecular weight of 523.68 g/mol. Its IUPAC name is (5S)-5-[[2-[4-(2-ethyl-6-fluoro-3H-inden-1-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[2-[4-(2-ethyl-6-fluoro-3H-inden-1-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
PubChem CID58117872
Molecular FormulaC28H34FN5O2S
Molecular Weight523.68 g/mol
Exact Mass523.24
IUPAC Name(5S)-5-[[2-[4-(2-ethyl-6-fluoro-3H-inden-1-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
SMILESCCC1=C(C2CCN(c3nc4c(c(N[C@H]5CCC(=O)N(C)C5)n3)S(=O)CC4)CC2)c2cc(F)ccc2C1
InChIInChI=1S/C28H34FN5O2S/c1-3-17-14-19-4-5-20(29)15-22(19)25(17)18-8-11-34(12-9-18)28-31-23-10-13-37(36)26(23)27(32-28)30-21-6-7-24(35)33(2)16-21/h4-5,15,18,21H,3,6-14,16H2,1-2H3,(H,30,31,32)/t21-,37?/m0/s1
InChIKeyHMCRLHMTOVNHCI-CTRYDFCHSA-N
XLogP3.95
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.68
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5S)-5-[[2-[4-(2-ethyl-6-fluoro-3H-inden-1-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[2-[4-(2-ethyl-6-fluoro-3H-inden-1-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?
The IUPAC name of (5S)-5-[[2-[4-(2-ethyl-6-fluoro-3H-inden-1-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one (CID 58117872) is (5S)-5-[[2-[4-(2-ethyl-6-fluoro-3H-inden-1-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one.
What is the SMILES notation for (5S)-5-[[2-[4-(2-ethyl-6-fluoro-3H-inden-1-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?
The canonical SMILES for (5S)-5-[[2-[4-(2-ethyl-6-fluoro-3H-inden-1-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one is CCC1=C(C2CCN(c3nc4c(c(N[C@H]5CCC(=O)N(C)C5)n3)S(=O)CC4)CC2)c2cc(F)ccc2C1.
What is the InChIKey of (5S)-5-[[2-[4-(2-ethyl-6-fluoro-3H-inden-1-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?
The InChIKey is HMCRLHMTOVNHCI-CTRYDFCHSA-N. The full InChI is InChI=1S/C28H34FN5O2S/c1-3-17-14-19-4-5-20(29)15-22(19)25(17)18-8-11-34(12-9-18)28-31-23-10-13-37(36)26(23)27(32-28)30-21-6-7-24(35)33(2)16-21/h4-5,15,18,21H,3,6-14,16H2,1-2H3,(H,30,31,32)/t21-,37?/m0/s1.
What are the key properties of (5S)-5-[[2-[4-(2-ethyl-6-fluoro-3H-inden-1-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?
(5S)-5-[[2-[4-(2-ethyl-6-fluoro-3H-inden-1-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one has a molecular weight of 523.68 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[2-[4-(2-ethyl-6-fluoro-3H-inden-1-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one is sourced from PubChem (CID 58117872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).