2-(benzylamino)-5-[3-fluoro-4-[2-[4-(morpholine-4-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-methylpyrimidin-4-one

C36H30FN5O4S — CID 58949479

About 2-(benzylamino)-5-[3-fluoro-4-[2-[4-(morpholine-4-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-methylpyrimidin-4-one

2-(benzylamino)-5-[3-fluoro-4-[2-[4-(morpholine-4-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-methylpyrimidin-4-one (PubChem CID 58949479) has the molecular formula C36H30FN5O4S and a molecular weight of 647.73 g/mol. Its IUPAC name is 2-(benzylamino)-5-[3-fluoro-4-[2-[4-(morpholine-4-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-methylpyrimidin-4-one.

Molecular Properties

• Compound Name: 2-(benzylamino)-5-[3-fluoro-4-[2-[4-(morpholine-4-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-methylpyrimidin-4-one
• PubChem CID: 58949479
• Molecular Formula: C36H30FN5O4S
• Molecular Weight: 647.73 g/mol
• Exact Mass: 647.20
• IUPAC Name: 2-(benzylamino)-5-[3-fluoro-4-[2-[4-(morpholine-4-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-methylpyrimidin-4-one
• SMILES: Cn1c(NCc2ccccc2)ncc(-c2ccc(Oc3ccnc4cc(-c5ccc(C(=O)N6CCOCC6)cc5)sc34)c(F)c2)c1=O
• InChI: InChI=1S/C36H30FN5O4S/c1-41-35(44)27(22-40-36(41)39-21-23-5-3-2-4-6-23)26-11-12-30(28(37)19-26)46-31-13-14-38-29-20-32(47-33(29)31)24-7-9-25(10-8-24)34(43)42-15-17-45-18-16-42/h2-14,19-20,22H,15-18,21H2,1H3,(H,39,40)
• InChIKey: NPWXOWGTJJORRH-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.73
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-5-[3-fluoro-4-[2-[4-(morpholine-4-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-methylpyrimidin-4-one?

The IUPAC name of 2-(benzylamino)-5-[3-fluoro-4-[2-[4-(morpholine-4-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-methylpyrimidin-4-one (CID 58949479) is 2-(benzylamino)-5-[3-fluoro-4-[2-[4-(morpholine-4-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-methylpyrimidin-4-one.

What is the SMILES notation for 2-(benzylamino)-5-[3-fluoro-4-[2-[4-(morpholine-4-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-methylpyrimidin-4-one?

The canonical SMILES for 2-(benzylamino)-5-[3-fluoro-4-[2-[4-(morpholine-4-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-methylpyrimidin-4-one is Cn1c(NCc2ccccc2)ncc(-c2ccc(Oc3ccnc4cc(-c5ccc(C(=O)N6CCOCC6)cc5)sc34)c(F)c2)c1=O.

What is the InChIKey of 2-(benzylamino)-5-[3-fluoro-4-[2-[4-(morpholine-4-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-methylpyrimidin-4-one?

The InChIKey is NPWXOWGTJJORRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30FN5O4S/c1-41-35(44)27(22-40-36(41)39-21-23-5-3-2-4-6-23)26-11-12-30(28(37)19-26)46-31-13-14-38-29-20-32(47-33(29)31)24-7-9-25(10-8-24)34(43)42-15-17-45-18-16-42/h2-14,19-20,22H,15-18,21H2,1H3,(H,39,40).

What are the key properties of 2-(benzylamino)-5-[3-fluoro-4-[2-[4-(morpholine-4-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-methylpyrimidin-4-one?

2-(benzylamino)-5-[3-fluoro-4-[2-[4-(morpholine-4-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-methylpyrimidin-4-one has a molecular weight of 647.73 g/mol, XLogP of 6.74, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(benzylamino)-5-[3-fluoro-4-[2-[4-(morpholine-4-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-methylpyrimidin-4-one is sourced from PubChem (CID 58949479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).