2-(4-fluorophenyl)-5-[6-(methoxymethyl)-5-thieno[2,3-d]pyrimidin-6-yl-3-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C31H26FN5O5S2 — CID 144548556

About 2-(4-fluorophenyl)-5-[6-(methoxymethyl)-5-thieno[2,3-d]pyrimidin-6-yl-3-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-5-[6-(methoxymethyl)-5-thieno[2,3-d]pyrimidin-6-yl-3-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 144548556) has the molecular formula C31H26FN5O5S2 and a molecular weight of 631.71 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[6-(methoxymethyl)-5-thieno[2,3-d]pyrimidin-6-yl-3-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-5-[6-(methoxymethyl)-5-thieno[2,3-d]pyrimidin-6-yl-3-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 144548556
• Molecular Formula: C31H26FN5O5S2
• Molecular Weight: 631.71 g/mol
• Exact Mass: 631.14
• IUPAC Name: 2-(4-fluorophenyl)-5-[6-(methoxymethyl)-5-thieno[2,3-d]pyrimidin-6-yl-3-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cnc(COC)c(-c4cc5cncnc5s4)c3)cc12
• InChI: InChI=1S/C31H26FN5O5S2/c1-33-30(38)28-23-11-21(18-9-22(24(15-41-3)35-14-18)27-10-19-13-34-16-36-31(19)43-27)25(37(2)44(4,39)40)12-26(23)42-29(28)17-5-7-20(32)8-6-17/h5-14,16H,15H2,1-4H3,(H,33,38)
• InChIKey: FAMRRSVEHFUTHR-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 127.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.71
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[6-(methoxymethyl)-5-thieno[2,3-d]pyrimidin-6-yl-3-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of 2-(4-fluorophenyl)-5-[6-(methoxymethyl)-5-thieno[2,3-d]pyrimidin-6-yl-3-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 144548556) is 2-(4-fluorophenyl)-5-[6-(methoxymethyl)-5-thieno[2,3-d]pyrimidin-6-yl-3-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 2-(4-fluorophenyl)-5-[6-(methoxymethyl)-5-thieno[2,3-d]pyrimidin-6-yl-3-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 2-(4-fluorophenyl)-5-[6-(methoxymethyl)-5-thieno[2,3-d]pyrimidin-6-yl-3-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cnc(COC)c(-c4cc5cncnc5s4)c3)cc12.

What is the InChIKey of 2-(4-fluorophenyl)-5-[6-(methoxymethyl)-5-thieno[2,3-d]pyrimidin-6-yl-3-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is FAMRRSVEHFUTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN5O5S2/c1-33-30(38)28-23-11-21(18-9-22(24(15-41-3)35-14-18)27-10-19-13-34-16-36-31(19)43-27)25(37(2)44(4,39)40)12-26(23)42-29(28)17-5-7-20(32)8-6-17/h5-14,16H,15H2,1-4H3,(H,33,38).

What are the key properties of 2-(4-fluorophenyl)-5-[6-(methoxymethyl)-5-thieno[2,3-d]pyrimidin-6-yl-3-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

2-(4-fluorophenyl)-5-[6-(methoxymethyl)-5-thieno[2,3-d]pyrimidin-6-yl-3-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 631.71 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-5-[6-(methoxymethyl)-5-thieno[2,3-d]pyrimidin-6-yl-3-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 144548556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).