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

C24H28FN5O2S — CID 58117683

IUPAC2-[4-(6-fluoro-3H-isoindol-1-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESO=S1CCc2nc(N3CCC(C4=NCc5ccc(F)cc54)CC3)nc(NC3CCOCC3)c21
InChIInChI=1S/C24H28FN5O2S/c25-17-2-1-16-14-26-21(19(16)13-17)15-3-8-30(9-4-15)24-28-20-7-12-33(31)22(20)23(29-24)27-18-5-10-32-11-6-18/h1-2,13,15,18H,3-12,14H2,(H,27,28,29)
InChIKeyCFFBESXFJHSFJE-UHFFFAOYSA-N
MW469.59 g/mol
LogP3.09
Rot. Bonds4

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

2-[4-(6-fluoro-3H-isoindol-1-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 58117683) has the molecular formula C24H28FN5O2S and a molecular weight of 469.59 g/mol. Its IUPAC name is 2-[4-(6-fluoro-3H-isoindol-1-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-(6-fluoro-3H-isoindol-1-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
PubChem CID58117683
Molecular FormulaC24H28FN5O2S
Molecular Weight469.59 g/mol
Exact Mass469.19
IUPAC Name2-[4-(6-fluoro-3H-isoindol-1-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESO=S1CCc2nc(N3CCC(C4=NCc5ccc(F)cc54)CC3)nc(NC3CCOCC3)c21
InChIInChI=1S/C24H28FN5O2S/c25-17-2-1-16-14-26-21(19(16)13-17)15-3-8-30(9-4-15)24-28-20-7-12-33(31)22(20)23(29-24)27-18-5-10-32-11-6-18/h1-2,13,15,18H,3-12,14H2,(H,27,28,29)
InChIKeyCFFBESXFJHSFJE-UHFFFAOYSA-N
XLogP3.09
TPSA79.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-(6-fluoro-3H-isoindol-1-yl)piperidin-1-yl]-N-(oxan-4-yl)-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-(6-fluoro-3H-isoindol-1-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-[4-(6-fluoro-3H-isoindol-1-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 58117683) is 2-[4-(6-fluoro-3H-isoindol-1-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[4-(6-fluoro-3H-isoindol-1-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-[4-(6-fluoro-3H-isoindol-1-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is O=S1CCc2nc(N3CCC(C4=NCc5ccc(F)cc54)CC3)nc(NC3CCOCC3)c21.
What is the InChIKey of 2-[4-(6-fluoro-3H-isoindol-1-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The InChIKey is CFFBESXFJHSFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O2S/c25-17-2-1-16-14-26-21(19(16)13-17)15-3-8-30(9-4-15)24-28-20-7-12-33(31)22(20)23(29-24)27-18-5-10-32-11-6-18/h1-2,13,15,18H,3-12,14H2,(H,27,28,29).
What are the key properties of 2-[4-(6-fluoro-3H-isoindol-1-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
2-[4-(6-fluoro-3H-isoindol-1-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 469.59 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-fluoro-3H-isoindol-1-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 58117683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).