1-[3-fluoro-4-[2-[3-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]-3,4-dihydropyridin-6-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-propylurea

C33H40FN7O4S — CID 123637567

About 1-[3-fluoro-4-[2-[3-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]-3,4-dihydropyridin-6-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-propylurea

1-[3-fluoro-4-[2-[3-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]-3,4-dihydropyridin-6-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-propylurea (PubChem CID 123637567) has the molecular formula C33H40FN7O4S and a molecular weight of 649.79 g/mol. Its IUPAC name is 1-[3-fluoro-4-[2-[3-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]-3,4-dihydropyridin-6-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-propylurea.

Molecular Properties

• Compound Name: 1-[3-fluoro-4-[2-[3-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]-3,4-dihydropyridin-6-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-propylurea
• PubChem CID: 123637567
• Molecular Formula: C33H40FN7O4S
• Molecular Weight: 649.79 g/mol
• Exact Mass: 649.28
• IUPAC Name: 1-[3-fluoro-4-[2-[3-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]-3,4-dihydropyridin-6-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-propylurea
• SMILES: CCCNC(=O)Nc1ccc(Oc2ccnc3cc(C4=CCC(C(=O)N5CCN(CCN6CCOCC6)CC5)C=N4)sc23)c(F)c1
• InChI: InChI=1S/C33H40FN7O4S/c1-2-8-36-33(43)38-24-4-6-28(25(34)20-24)45-29-7-9-35-27-21-30(46-31(27)29)26-5-3-23(22-37-26)32(42)41-14-12-39(13-15-41)10-11-40-16-18-44-19-17-40/h4-7,9,20-23H,2-3,8,10-19H2,1H3,(H2,36,38,43)
• InChIKey: SSYFBINAFZJXPO-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 111.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.79
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[2-[3-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]-3,4-dihydropyridin-6-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-propylurea?

The IUPAC name of 1-[3-fluoro-4-[2-[3-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]-3,4-dihydropyridin-6-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-propylurea (CID 123637567) is 1-[3-fluoro-4-[2-[3-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]-3,4-dihydropyridin-6-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-propylurea.

What is the SMILES notation for 1-[3-fluoro-4-[2-[3-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]-3,4-dihydropyridin-6-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-propylurea?

The canonical SMILES for 1-[3-fluoro-4-[2-[3-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]-3,4-dihydropyridin-6-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-propylurea is CCCNC(=O)Nc1ccc(Oc2ccnc3cc(C4=CCC(C(=O)N5CCN(CCN6CCOCC6)CC5)C=N4)sc23)c(F)c1.

What is the InChIKey of 1-[3-fluoro-4-[2-[3-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]-3,4-dihydropyridin-6-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-propylurea?

The InChIKey is SSYFBINAFZJXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FN7O4S/c1-2-8-36-33(43)38-24-4-6-28(25(34)20-24)45-29-7-9-35-27-21-30(46-31(27)29)26-5-3-23(22-37-26)32(42)41-14-12-39(13-15-41)10-11-40-16-18-44-19-17-40/h4-7,9,20-23H,2-3,8,10-19H2,1H3,(H2,36,38,43).

What are the key properties of 1-[3-fluoro-4-[2-[3-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]-3,4-dihydropyridin-6-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-propylurea?

1-[3-fluoro-4-[2-[3-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]-3,4-dihydropyridin-6-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-propylurea has a molecular weight of 649.79 g/mol, XLogP of 4.67, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-4-[2-[3-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]-3,4-dihydropyridin-6-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-propylurea is sourced from PubChem (CID 123637567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).