1-cyclopropyl-3-[3-fluoro-4-[2-[3-[(4-methylsulfonylpiperazin-1-yl)methyl]-3,4-dihydropyridin-6-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea

C28H31FN6O4S2 — CID 123564282

About 1-cyclopropyl-3-[3-fluoro-4-[2-[3-[(4-methylsulfonylpiperazin-1-yl)methyl]-3,4-dihydropyridin-6-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea

1-cyclopropyl-3-[3-fluoro-4-[2-[3-[(4-methylsulfonylpiperazin-1-yl)methyl]-3,4-dihydropyridin-6-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea (PubChem CID 123564282) has the molecular formula C28H31FN6O4S2 and a molecular weight of 598.73 g/mol. Its IUPAC name is 1-cyclopropyl-3-[3-fluoro-4-[2-[3-[(4-methylsulfonylpiperazin-1-yl)methyl]-3,4-dihydropyridin-6-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea.

Molecular Properties

• Compound Name: 1-cyclopropyl-3-[3-fluoro-4-[2-[3-[(4-methylsulfonylpiperazin-1-yl)methyl]-3,4-dihydropyridin-6-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea
• PubChem CID: 123564282
• Molecular Formula: C28H31FN6O4S2
• Molecular Weight: 598.73 g/mol
• Exact Mass: 598.18
• IUPAC Name: 1-cyclopropyl-3-[3-fluoro-4-[2-[3-[(4-methylsulfonylpiperazin-1-yl)methyl]-3,4-dihydropyridin-6-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea
• SMILES: CS(=O)(=O)N1CCN(CC2C=NC(c3cc4nccc(Oc5ccc(NC(=O)NC6CC6)cc5F)c4s3)=CC2)CC1
• InChI: InChI=1S/C28H31FN6O4S2/c1-41(37,38)35-12-10-34(11-13-35)17-18-2-6-22(31-16-18)26-15-23-27(40-26)25(8-9-30-23)39-24-7-5-20(14-21(24)29)33-28(36)32-19-3-4-19/h5-9,14-16,18-19H,2-4,10-13,17H2,1H3,(H2,32,33,36)
• InChIKey: MXJFHOIJKUWOLS-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 116.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.73
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-[2-[3-[(4-methylsulfonylpiperazin-1-yl)methyl]-3,4-dihydropyridin-6-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea?

The IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-[2-[3-[(4-methylsulfonylpiperazin-1-yl)methyl]-3,4-dihydropyridin-6-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea (CID 123564282) is 1-cyclopropyl-3-[3-fluoro-4-[2-[3-[(4-methylsulfonylpiperazin-1-yl)methyl]-3,4-dihydropyridin-6-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea.

What is the SMILES notation for 1-cyclopropyl-3-[3-fluoro-4-[2-[3-[(4-methylsulfonylpiperazin-1-yl)methyl]-3,4-dihydropyridin-6-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea?

The canonical SMILES for 1-cyclopropyl-3-[3-fluoro-4-[2-[3-[(4-methylsulfonylpiperazin-1-yl)methyl]-3,4-dihydropyridin-6-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea is CS(=O)(=O)N1CCN(CC2C=NC(c3cc4nccc(Oc5ccc(NC(=O)NC6CC6)cc5F)c4s3)=CC2)CC1.

What is the InChIKey of 1-cyclopropyl-3-[3-fluoro-4-[2-[3-[(4-methylsulfonylpiperazin-1-yl)methyl]-3,4-dihydropyridin-6-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea?

The InChIKey is MXJFHOIJKUWOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O4S2/c1-41(37,38)35-12-10-34(11-13-35)17-18-2-6-22(31-16-18)26-15-23-27(40-26)25(8-9-30-23)39-24-7-5-20(14-21(24)29)33-28(36)32-19-3-4-19/h5-9,14-16,18-19H,2-4,10-13,17H2,1H3,(H2,32,33,36).

What are the key properties of 1-cyclopropyl-3-[3-fluoro-4-[2-[3-[(4-methylsulfonylpiperazin-1-yl)methyl]-3,4-dihydropyridin-6-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea?

1-cyclopropyl-3-[3-fluoro-4-[2-[3-[(4-methylsulfonylpiperazin-1-yl)methyl]-3,4-dihydropyridin-6-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea has a molecular weight of 598.73 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-3-[3-fluoro-4-[2-[3-[(4-methylsulfonylpiperazin-1-yl)methyl]-3,4-dihydropyridin-6-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea is sourced from PubChem (CID 123564282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).