2-[2-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopentane]-4-one

C27H32FN7OS — CID 164540258

About 2-[2-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopentane]-4-one

2-[2-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopentane]-4-one (PubChem CID 164540258) has the molecular formula C27H32FN7OS and a molecular weight of 521.67 g/mol. Its IUPAC name is 2-[2-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopentane]-4-one.

Molecular Properties

• Compound Name: 2-[2-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopentane]-4-one
• PubChem CID: 164540258
• Molecular Formula: C27H32FN7OS
• Molecular Weight: 521.67 g/mol
• Exact Mass: 521.24
• IUPAC Name: 2-[2-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopentane]-4-one
• SMILES: CCN1CCN(c2ccc(Nc3ncc(F)c(-c4cc5c(s4)C4(CCCC4)CN(C)C5=O)n3)nc2)CC1
• InChI: InChI=1S/C27H32FN7OS/c1-3-34-10-12-35(13-11-34)18-6-7-22(29-15-18)31-26-30-16-20(28)23(32-26)21-14-19-24(37-21)27(8-4-5-9-27)17-33(2)25(19)36/h6-7,14-16H,3-5,8-13,17H2,1-2H3,(H,29,30,31,32)
• InChIKey: OXRNFTLGOANVQU-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 77.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.67
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopentane]-4-one?

The IUPAC name of 2-[2-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopentane]-4-one (CID 164540258) is 2-[2-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopentane]-4-one.

What is the SMILES notation for 2-[2-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopentane]-4-one?

The canonical SMILES for 2-[2-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopentane]-4-one is CCN1CCN(c2ccc(Nc3ncc(F)c(-c4cc5c(s4)C4(CCCC4)CN(C)C5=O)n3)nc2)CC1.

What is the InChIKey of 2-[2-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopentane]-4-one?

The InChIKey is OXRNFTLGOANVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN7OS/c1-3-34-10-12-35(13-11-34)18-6-7-22(29-15-18)31-26-30-16-20(28)23(32-26)21-14-19-24(37-21)27(8-4-5-9-27)17-33(2)25(19)36/h6-7,14-16H,3-5,8-13,17H2,1-2H3,(H,29,30,31,32).

What are the key properties of 2-[2-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopentane]-4-one?

2-[2-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopentane]-4-one has a molecular weight of 521.67 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopentane]-4-one is sourced from PubChem (CID 164540258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).