1-cyclopropyl-3-[3-fluoro-4-[2-[5-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one

C29H29FN4O2S — CID 58474292

About 1-cyclopropyl-3-[3-fluoro-4-[2-[5-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one

1-cyclopropyl-3-[3-fluoro-4-[2-[5-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one (PubChem CID 58474292) has the molecular formula C29H29FN4O2S and a molecular weight of 516.64 g/mol. Its IUPAC name is 1-cyclopropyl-3-[3-fluoro-4-[2-[5-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one.

Molecular Properties

• Compound Name: 1-cyclopropyl-3-[3-fluoro-4-[2-[5-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
• PubChem CID: 58474292
• Molecular Formula: C29H29FN4O2S
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.20
• IUPAC Name: 1-cyclopropyl-3-[3-fluoro-4-[2-[5-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
• SMILES: O=C(Cc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCNCC5)cn4)sc23)c(F)c1)CC1CC1
• InChI: InChI=1S/C29H29FN4O2S/c30-23-15-20(14-22(35)13-19-1-2-19)4-6-26(23)36-27-7-8-32-25-16-28(37-29(25)27)24-5-3-21(17-33-24)18-34-11-9-31-10-12-34/h3-8,15-17,19,31H,1-2,9-14,18H2
• InChIKey: UUQYCSLIYNBUOF-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?

The IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one (CID 58474292) is 1-cyclopropyl-3-[3-fluoro-4-[2-[5-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one.

What is the SMILES notation for 1-cyclopropyl-3-[3-fluoro-4-[2-[5-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?

The canonical SMILES for 1-cyclopropyl-3-[3-fluoro-4-[2-[5-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one is O=C(Cc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCNCC5)cn4)sc23)c(F)c1)CC1CC1.

What is the InChIKey of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?

The InChIKey is UUQYCSLIYNBUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O2S/c30-23-15-20(14-22(35)13-19-1-2-19)4-6-26(23)36-27-7-8-32-25-16-28(37-29(25)27)24-5-3-21(17-33-24)18-34-11-9-31-10-12-34/h3-8,15-17,19,31H,1-2,9-14,18H2.

What are the key properties of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?

1-cyclopropyl-3-[3-fluoro-4-[2-[5-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one has a molecular weight of 516.64 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-3-[3-fluoro-4-[2-[5-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one is sourced from PubChem (CID 58474292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).