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

C26H32FN5O2S — CID 25269910

IUPAC2-[4-(2-ethyl-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESCCc1[nH]c2ccc(F)cc2c1C1CCN(c2nc3c(c(NC4CCOCC4)n2)S(=O)CC3)CC1
InChIInChI=1S/C26H32FN5O2S/c1-2-20-23(19-15-17(27)3-4-21(19)29-20)16-5-10-32(11-6-16)26-30-22-9-14-35(33)24(22)25(31-26)28-18-7-12-34-13-8-18/h3-4,15-16,18,29H,2,5-14H2,1H3,(H,28,30,31)
InChIKeyCJRYZPYLUHWAIK-UHFFFAOYSA-N
MW497.64 g/mol
LogP4.30
Rot. Bonds5

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

2-[4-(2-ethyl-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 25269910) has the molecular formula C26H32FN5O2S and a molecular weight of 497.64 g/mol. Its IUPAC name is 2-[4-(2-ethyl-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-(2-ethyl-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
PubChem CID25269910
Molecular FormulaC26H32FN5O2S
Molecular Weight497.64 g/mol
Exact Mass497.23
IUPAC Name2-[4-(2-ethyl-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESCCc1[nH]c2ccc(F)cc2c1C1CCN(c2nc3c(c(NC4CCOCC4)n2)S(=O)CC3)CC1
InChIInChI=1S/C26H32FN5O2S/c1-2-20-23(19-15-17(27)3-4-21(19)29-20)16-5-10-32(11-6-16)26-30-22-9-14-35(33)24(22)25(31-26)28-18-7-12-34-13-8-18/h3-4,15-16,18,29H,2,5-14H2,1H3,(H,28,30,31)
InChIKeyCJRYZPYLUHWAIK-UHFFFAOYSA-N
XLogP4.30
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-ethyl-5-fluoro-1H-indol-3-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-(2-ethyl-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 25269910) is 2-[4-(2-ethyl-5-fluoro-1H-indol-3-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-(2-ethyl-5-fluoro-1H-indol-3-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-(2-ethyl-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is CCc1[nH]c2ccc(F)cc2c1C1CCN(c2nc3c(c(NC4CCOCC4)n2)S(=O)CC3)CC1.
What is the InChIKey of 2-[4-(2-ethyl-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The InChIKey is CJRYZPYLUHWAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O2S/c1-2-20-23(19-15-17(27)3-4-21(19)29-20)16-5-10-32(11-6-16)26-30-22-9-14-35(33)24(22)25(31-26)28-18-7-12-34-13-8-18/h3-4,15-16,18,29H,2,5-14H2,1H3,(H,28,30,31).
What are the key properties of 2-[4-(2-ethyl-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
2-[4-(2-ethyl-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 497.64 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-ethyl-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 25269910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).