2-[4-(2-ethyl-6-fluoro-3H-inden-1-yl)piperidin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

C28H28F2N4OS — CID 58080365

IUPAC2-[4-(2-ethyl-6-fluoro-3H-inden-1-yl)piperidin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESCCC1=C(C2CCN(c3nc4c(c(Nc5cccc(F)c5)n3)S(=O)CC4)CC2)c2cc(F)ccc2C1
InChIInChI=1S/C28H28F2N4OS/c1-2-17-14-19-6-7-21(30)16-23(19)25(17)18-8-11-34(12-9-18)28-32-24-10-13-36(35)26(24)27(33-28)31-22-5-3-4-20(29)15-22/h3-7,15-16,18H,2,8-14H2,1H3,(H,31,32,33)
InChIKeyREVUGNZTOQRMLI-UHFFFAOYSA-N
MW506.62 g/mol
LogP5.80
Rot. Bonds5

About 2-[4-(2-ethyl-6-fluoro-3H-inden-1-yl)piperidin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

2-[4-(2-ethyl-6-fluoro-3H-inden-1-yl)piperidin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 58080365) has the molecular formula C28H28F2N4OS and a molecular weight of 506.62 g/mol. Its IUPAC name is 2-[4-(2-ethyl-6-fluoro-3H-inden-1-yl)piperidin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-(2-ethyl-6-fluoro-3H-inden-1-yl)piperidin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
PubChem CID58080365
Molecular FormulaC28H28F2N4OS
Molecular Weight506.62 g/mol
Exact Mass506.20
IUPAC Name2-[4-(2-ethyl-6-fluoro-3H-inden-1-yl)piperidin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESCCC1=C(C2CCN(c3nc4c(c(Nc5cccc(F)c5)n3)S(=O)CC4)CC2)c2cc(F)ccc2C1
InChIInChI=1S/C28H28F2N4OS/c1-2-17-14-19-6-7-21(30)16-23(19)25(17)18-8-11-34(12-9-18)28-32-24-10-13-36(35)26(24)27(33-28)31-22-5-3-4-20(29)15-22/h3-7,15-16,18H,2,8-14H2,1H3,(H,31,32,33)
InChIKeyREVUGNZTOQRMLI-UHFFFAOYSA-N
XLogP5.80
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.62
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-(2-ethyl-6-fluoro-3H-inden-1-yl)piperidin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-ethyl-6-fluoro-3H-inden-1-yl)piperidin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-[4-(2-ethyl-6-fluoro-3H-inden-1-yl)piperidin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 58080365) is 2-[4-(2-ethyl-6-fluoro-3H-inden-1-yl)piperidin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[4-(2-ethyl-6-fluoro-3H-inden-1-yl)piperidin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-[4-(2-ethyl-6-fluoro-3H-inden-1-yl)piperidin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is CCC1=C(C2CCN(c3nc4c(c(Nc5cccc(F)c5)n3)S(=O)CC4)CC2)c2cc(F)ccc2C1.
What is the InChIKey of 2-[4-(2-ethyl-6-fluoro-3H-inden-1-yl)piperidin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The InChIKey is REVUGNZTOQRMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N4OS/c1-2-17-14-19-6-7-21(30)16-23(19)25(17)18-8-11-34(12-9-18)28-32-24-10-13-36(35)26(24)27(33-28)31-22-5-3-4-20(29)15-22/h3-7,15-16,18H,2,8-14H2,1H3,(H,31,32,33).
What are the key properties of 2-[4-(2-ethyl-6-fluoro-3H-inden-1-yl)piperidin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
2-[4-(2-ethyl-6-fluoro-3H-inden-1-yl)piperidin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 506.62 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-ethyl-6-fluoro-3H-inden-1-yl)piperidin-1-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 58080365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).