(2R)-2-[[2-[4-(2-ethyl-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol

C26H34FN5O2S — CID 66669835

About (2R)-2-[[2-[4-(2-ethyl-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol

(2R)-2-[[2-[4-(2-ethyl-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol (PubChem CID 66669835) has the molecular formula C26H34FN5O2S and a molecular weight of 499.66 g/mol. Its IUPAC name is (2R)-2-[[2-[4-(2-ethyl-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol.

Molecular Properties

• Compound Name: (2R)-2-[[2-[4-(2-ethyl-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
• PubChem CID: 66669835
• Molecular Formula: C26H34FN5O2S
• Molecular Weight: 499.66 g/mol
• Exact Mass: 499.24
• IUPAC Name: (2R)-2-[[2-[4-(2-ethyl-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
• SMILES: CCc1[nH]c2ccc(F)cc2c1C1CCN(c2nc3c(c(N[C@@H](CO)C(C)C)n2)S(=O)CC3)CC1
• InChI: InChI=1S/C26H34FN5O2S/c1-4-19-23(18-13-17(27)5-6-20(18)28-19)16-7-10-32(11-8-16)26-30-21-9-12-35(34)24(21)25(31-26)29-22(14-33)15(2)3/h5-6,13,15-16,22,28,33H,4,7-12,14H2,1-3H3,(H,29,30,31)/t22-,35?/m0/s1
• InChIKey: PRACCDJVYCXOKV-DAJKIOHCSA-N
• XLogP: 4.14
• TPSA: 94.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.66
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[4-(2-ethyl-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?

The IUPAC name of (2R)-2-[[2-[4-(2-ethyl-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol (CID 66669835) is (2R)-2-[[2-[4-(2-ethyl-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol.

What is the SMILES notation for (2R)-2-[[2-[4-(2-ethyl-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?

The canonical SMILES for (2R)-2-[[2-[4-(2-ethyl-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol is CCc1[nH]c2ccc(F)cc2c1C1CCN(c2nc3c(c(N[C@@H](CO)C(C)C)n2)S(=O)CC3)CC1.

What is the InChIKey of (2R)-2-[[2-[4-(2-ethyl-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?

The InChIKey is PRACCDJVYCXOKV-DAJKIOHCSA-N. The full InChI is InChI=1S/C26H34FN5O2S/c1-4-19-23(18-13-17(27)5-6-20(18)28-19)16-7-10-32(11-8-16)26-30-21-9-12-35(34)24(21)25(31-26)29-22(14-33)15(2)3/h5-6,13,15-16,22,28,33H,4,7-12,14H2,1-3H3,(H,29,30,31)/t22-,35?/m0/s1.

What are the key properties of (2R)-2-[[2-[4-(2-ethyl-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?

(2R)-2-[[2-[4-(2-ethyl-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol has a molecular weight of 499.66 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[4-(2-ethyl-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 66669835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).