[1-[[2-[4-(2-ethyl-6-fluoro-3H-inden-1-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol

C26H31FN4O2S — CID 58080351

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

[1-[[2-[4-(2-ethyl-6-fluoro-3H-inden-1-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol (PubChem CID 58080351) has the molecular formula C26H31FN4O2S and a molecular weight of 482.63 g/mol. Its IUPAC name is [1-[[2-[4-(2-ethyl-6-fluoro-3H-inden-1-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-6-fluoro-3H-inden-1-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
• PubChem CID: 58080351
• Molecular Formula: C26H31FN4O2S
• Molecular Weight: 482.63 g/mol
• Exact Mass: 482.22
• IUPAC Name: [1-[[2-[4-(2-ethyl-6-fluoro-3H-inden-1-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
• SMILES: CCC1=C(C2CCN(c3nc4c(c(NC5(CO)CC5)n3)S(=O)CC4)CC2)c2cc(F)ccc2C1
• InChI: InChI=1S/C26H31FN4O2S/c1-2-16-13-18-3-4-19(27)14-20(18)22(16)17-5-10-31(11-6-17)25-28-21-7-12-34(33)23(21)24(29-25)30-26(15-32)8-9-26/h3-4,14,17,32H,2,5-13,15H2,1H3,(H,28,29,30)
• InChIKey: QDDNANZQDRYKDY-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 78.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.63
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[[2-[4-(2-ethyl-6-fluoro-3H-inden-1-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-6-fluoro-3H-inden-1-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol (CID 58080351) is [1-[[2-[4-(2-ethyl-6-fluoro-3H-inden-1-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-6-fluoro-3H-inden-1-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-6-fluoro-3H-inden-1-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol is CCC1=C(C2CCN(c3nc4c(c(NC5(CO)CC5)n3)S(=O)CC4)CC2)c2cc(F)ccc2C1.

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

The InChIKey is QDDNANZQDRYKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O2S/c1-2-16-13-18-3-4-19(27)14-20(18)22(16)17-5-10-31(11-6-17)25-28-21-7-12-34(33)23(21)24(29-25)30-26(15-32)8-9-26/h3-4,14,17,32H,2,5-13,15H2,1H3,(H,28,29,30).

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

[1-[[2-[4-(2-ethyl-6-fluoro-3H-inden-1-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol has a molecular weight of 482.63 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[2-[4-(2-ethyl-6-fluoro-3H-inden-1-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol is sourced from PubChem (CID 58080351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).