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

C27H30FN7O2S — CID 164540371

About 2-[2-[[5-(4-ethyl-2-oxopiperazin-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-ethyl-2-oxopiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopentane]-4-one (PubChem CID 164540371) has the molecular formula C27H30FN7O2S and a molecular weight of 535.65 g/mol. Its IUPAC name is 2-[2-[[5-(4-ethyl-2-oxopiperazin-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-ethyl-2-oxopiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopentane]-4-one
• PubChem CID: 164540371
• Molecular Formula: C27H30FN7O2S
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.22
• IUPAC Name: 2-[2-[[5-(4-ethyl-2-oxopiperazin-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)C(=O)C1
• InChI: InChI=1S/C27H30FN7O2S/c1-3-34-10-11-35(22(36)15-34)17-6-7-21(29-13-17)31-26-30-14-19(28)23(32-26)20-12-18-24(38-20)27(8-4-5-9-27)16-33(2)25(18)37/h6-7,12-14H,3-5,8-11,15-16H2,1-2H3,(H,29,30,31,32)
• InChIKey: ZFNNEZHHNRJNBS-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 94.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(4-ethyl-2-oxopiperazin-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-ethyl-2-oxopiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopentane]-4-one (CID 164540371) is 2-[2-[[5-(4-ethyl-2-oxopiperazin-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-ethyl-2-oxopiperazin-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-ethyl-2-oxopiperazin-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)C(=O)C1.

What is the InChIKey of 2-[2-[[5-(4-ethyl-2-oxopiperazin-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 ZFNNEZHHNRJNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O2S/c1-3-34-10-11-35(22(36)15-34)17-6-7-21(29-13-17)31-26-30-14-19(28)23(32-26)20-12-18-24(38-20)27(8-4-5-9-27)16-33(2)25(18)37/h6-7,12-14H,3-5,8-11,15-16H2,1-2H3,(H,29,30,31,32).

What are the key properties of 2-[2-[[5-(4-ethyl-2-oxopiperazin-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-ethyl-2-oxopiperazin-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 535.65 g/mol, XLogP of 4.05, 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-ethyl-2-oxopiperazin-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 164540371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).