1-cyclopropyl-3-[3-fluoro-4-[2-[5-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one

C35H38FN5O4S — CID 58474410

About 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one

1-cyclopropyl-3-[3-fluoro-4-[2-[5-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one (PubChem CID 58474410) has the molecular formula C35H38FN5O4S and a molecular weight of 643.79 g/mol. Its IUPAC name is 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]-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-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
• PubChem CID: 58474410
• Molecular Formula: C35H38FN5O4S
• Molecular Weight: 643.79 g/mol
• Exact Mass: 643.26
• IUPAC Name: 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
• SMILES: O=C(Cc1ccc(Oc2ccnc3cc(-c4ccc(C(=O)N5CCN(CCN6CCOCC6)CC5)cn4)sc23)c(F)c1)CC1CC1
• InChI: InChI=1S/C35H38FN5O4S/c36-28-21-25(20-27(42)19-24-1-2-24)3-6-31(28)45-32-7-8-37-30-22-33(46-34(30)32)29-5-4-26(23-38-29)35(43)41-13-11-39(12-14-41)9-10-40-15-17-44-18-16-40/h3-8,21-24H,1-2,9-20H2
• InChIKey: SUDBTEGGQOIAAP-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 88.10 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.79
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]-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-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one (CID 58474410) is 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]-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-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]-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-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one is O=C(Cc1ccc(Oc2ccnc3cc(-c4ccc(C(=O)N5CCN(CCN6CCOCC6)CC5)cn4)sc23)c(F)c1)CC1CC1.

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

The InChIKey is SUDBTEGGQOIAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN5O4S/c36-28-21-25(20-27(42)19-24-1-2-24)3-6-31(28)45-32-7-8-37-30-22-33(46-34(30)32)29-5-4-26(23-38-29)35(43)41-13-11-39(12-14-41)9-10-40-15-17-44-18-16-40/h3-8,21-24H,1-2,9-20H2.

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

1-cyclopropyl-3-[3-fluoro-4-[2-[5-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one has a molecular weight of 643.79 g/mol, XLogP of 5.29, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one is sourced from PubChem (CID 58474410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).