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

C29H30F2N6O2S — CID 86658603

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

1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea (PubChem CID 86658603) has the molecular formula C29H30F2N6O2S and a molecular weight of 564.66 g/mol. Its IUPAC name is 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-(2-fluoroethyl)piperazin-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-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea
• PubChem CID: 86658603
• Molecular Formula: C29H30F2N6O2S
• Molecular Weight: 564.66 g/mol
• Exact Mass: 564.21
• IUPAC Name: 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea
• SMILES: O=C(Nc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCN(CCF)CC5)cn4)sc23)c(F)c1)NC1CC1
• InChI: InChI=1S/C29H30F2N6O2S/c30-8-10-36-11-13-37(14-12-36)18-19-1-5-23(33-17-19)27-16-24-28(40-27)26(7-9-32-24)39-25-6-4-21(15-22(25)31)35-29(38)34-20-2-3-20/h1,4-7,9,15-17,20H,2-3,8,10-14,18H2,(H2,34,35,38)
• InChIKey: XHYOCKLRLVUSFK-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.66
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-(2-fluoroethyl)piperazin-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-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea (CID 86658603) is 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-(2-fluoroethyl)piperazin-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-[[4-(2-fluoroethyl)piperazin-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-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea is O=C(Nc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCN(CCF)CC5)cn4)sc23)c(F)c1)NC1CC1.

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

The InChIKey is XHYOCKLRLVUSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N6O2S/c30-8-10-36-11-13-37(14-12-36)18-19-1-5-23(33-17-19)27-16-24-28(40-27)26(7-9-32-24)39-25-6-4-21(15-22(25)31)35-29(38)34-20-2-3-20/h1,4-7,9,15-17,20H,2-3,8,10-14,18H2,(H2,34,35,38).

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

1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea has a molecular weight of 564.66 g/mol, XLogP of 5.66, 9 rotatable bonds, 2 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-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea is sourced from PubChem (CID 86658603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).