[1-[[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]cyclopropyl]methanol

C25H30FN5O2S — CID 25267794

About [1-[[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]cyclopropyl]methanol

[1-[[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]cyclopropyl]methanol (PubChem CID 25267794) has the molecular formula C25H30FN5O2S and a molecular weight of 483.61 g/mol. Its IUPAC name is [1-[[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]cyclopropyl]methanol.

Molecular Properties

• Compound Name: [1-[[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]cyclopropyl]methanol
• PubChem CID: 25267794
• Molecular Formula: C25H30FN5O2S
• Molecular Weight: 483.61 g/mol
• Exact Mass: 483.21
• IUPAC Name: [1-[[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]cyclopropyl]methanol
• SMILES: CCc1[nH]c2ccc(F)cc2c1C1CCN(c2nc3c(c(NC4(CO)CC4)n2)S(=O)CC3)CC1
• InChI: InChI=1S/C25H30FN5O2S/c1-2-18-21(17-13-16(26)3-4-19(17)27-18)15-5-10-31(11-6-15)24-28-20-7-12-34(33)22(20)23(29-24)30-25(14-32)8-9-25/h3-4,13,15,27,32H,2,5-12,14H2,1H3,(H,28,29,30)
• InChIKey: YWMJCSQOAMJVMF-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 94.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.61
LogP ≤ 5	3.64
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 [1-[[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]cyclopropyl]methanol?

The IUPAC name of [1-[[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]cyclopropyl]methanol (CID 25267794) is [1-[[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]cyclopropyl]methanol.

What is the SMILES notation for [1-[[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]cyclopropyl]methanol?

The canonical SMILES for [1-[[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]cyclopropyl]methanol is CCc1[nH]c2ccc(F)cc2c1C1CCN(c2nc3c(c(NC4(CO)CC4)n2)S(=O)CC3)CC1.

What is the InChIKey of [1-[[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]cyclopropyl]methanol?

The InChIKey is YWMJCSQOAMJVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O2S/c1-2-18-21(17-13-16(26)3-4-19(17)27-18)15-5-10-31(11-6-15)24-28-20-7-12-34(33)22(20)23(29-24)30-25(14-32)8-9-25/h3-4,13,15,27,32H,2,5-12,14H2,1H3,(H,28,29,30).

What are the key properties of [1-[[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]cyclopropyl]methanol?

[1-[[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]cyclopropyl]methanol has a molecular weight of 483.61 g/mol, XLogP of 3.64, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[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]cyclopropyl]methanol is sourced from PubChem (CID 25267794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).