2-[2-[[5-(4-ethylpiperazine-1-carbonyl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one

C27H30FN7O2S — CID 164709873

About 2-[2-[[5-(4-ethylpiperazine-1-carbonyl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one

2-[2-[[5-(4-ethylpiperazine-1-carbonyl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one (PubChem CID 164709873) has the molecular formula C27H30FN7O2S and a molecular weight of 535.65 g/mol. Its IUPAC name is 2-[2-[[5-(4-ethylpiperazine-1-carbonyl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one.

Molecular Properties

• Compound Name: 2-[2-[[5-(4-ethylpiperazine-1-carbonyl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one
• PubChem CID: 164709873
• Molecular Formula: C27H30FN7O2S
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.22
• IUPAC Name: 2-[2-[[5-(4-ethylpiperazine-1-carbonyl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one
• SMILES: CCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4cc5c(=O)n(C)cc(C(C)C)c5s4)n3)nc2)CC1
• InChI: InChI=1S/C27H30FN7O2S/c1-5-34-8-10-35(11-9-34)25(36)17-6-7-22(29-13-17)31-27-30-14-20(28)23(32-27)21-12-18-24(38-21)19(16(2)3)15-33(4)26(18)37/h6-7,12-16H,5,8-11H2,1-4H3,(H,29,30,31,32)
• InChIKey: LIMCXPZKZDPKPE-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 96.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(4-ethylpiperazine-1-carbonyl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one?

The IUPAC name of 2-[2-[[5-(4-ethylpiperazine-1-carbonyl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one (CID 164709873) is 2-[2-[[5-(4-ethylpiperazine-1-carbonyl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one.

What is the SMILES notation for 2-[2-[[5-(4-ethylpiperazine-1-carbonyl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one?

The canonical SMILES for 2-[2-[[5-(4-ethylpiperazine-1-carbonyl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one is CCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4cc5c(=O)n(C)cc(C(C)C)c5s4)n3)nc2)CC1.

What is the InChIKey of 2-[2-[[5-(4-ethylpiperazine-1-carbonyl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one?

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

What are the key properties of 2-[2-[[5-(4-ethylpiperazine-1-carbonyl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one?

2-[2-[[5-(4-ethylpiperazine-1-carbonyl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one has a molecular weight of 535.65 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[5-(4-ethylpiperazine-1-carbonyl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one is sourced from PubChem (CID 164709873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).