1-cyclopropyl-3-[3-fluoro-4-[2-[5-[(2-oxopiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea

C27H25FN6O3S — CID 67460621

About 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[(2-oxopiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea

1-cyclopropyl-3-[3-fluoro-4-[2-[5-[(2-oxopiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea (PubChem CID 67460621) has the molecular formula C27H25FN6O3S and a molecular weight of 532.60 g/mol. Its IUPAC name is 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[(2-oxopiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea.

Molecular Properties

• Compound Name: 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[(2-oxopiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea
• PubChem CID: 67460621
• Molecular Formula: C27H25FN6O3S
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.17
• IUPAC Name: 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[(2-oxopiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea
• SMILES: O=C(Nc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCNCC5=O)cn4)sc23)c(F)c1)NC1CC1
• InChI: InChI=1S/C27H25FN6O3S/c28-19-11-18(33-27(36)32-17-2-3-17)4-6-22(19)37-23-7-8-30-21-12-24(38-26(21)23)20-5-1-16(13-31-20)15-34-10-9-29-14-25(34)35/h1,4-8,11-13,17,29H,2-3,9-10,14-15H2,(H2,32,33,36)
• InChIKey: WZOHGTBGWZMQFY-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 108.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[(2-oxopiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea?

The IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[(2-oxopiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea (CID 67460621) is 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[(2-oxopiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea.

What is the SMILES notation for 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[(2-oxopiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea?

The canonical SMILES for 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[(2-oxopiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea is O=C(Nc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCNCC5=O)cn4)sc23)c(F)c1)NC1CC1.

What is the InChIKey of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[(2-oxopiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea?

The InChIKey is WZOHGTBGWZMQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O3S/c28-19-11-18(33-27(36)32-17-2-3-17)4-6-22(19)37-23-7-8-30-21-12-24(38-26(21)23)20-5-1-16(13-31-20)15-34-10-9-29-14-25(34)35/h1,4-8,11-13,17,29H,2-3,9-10,14-15H2,(H2,32,33,36).

What are the key properties of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[(2-oxopiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea?

1-cyclopropyl-3-[3-fluoro-4-[2-[5-[(2-oxopiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea has a molecular weight of 532.60 g/mol, XLogP of 4.51, 7 rotatable bonds, 3 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-[(2-oxopiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea is sourced from PubChem (CID 67460621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).