2-[2-[1-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperidin-4-yl]propan-2-yloxy]acetic acid

C30H39FN6O7S — CID 171740294

About 2-[2-[1-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperidin-4-yl]propan-2-yloxy]acetic acid

2-[2-[1-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperidin-4-yl]propan-2-yloxy]acetic acid (PubChem CID 171740294) has the molecular formula C30H39FN6O7S and a molecular weight of 646.74 g/mol. Its IUPAC name is 2-[2-[1-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperidin-4-yl]propan-2-yloxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[1-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperidin-4-yl]propan-2-yloxy]acetic acid
• PubChem CID: 171740294
• Molecular Formula: C30H39FN6O7S
• Molecular Weight: 646.74 g/mol
• Exact Mass: 646.26
• IUPAC Name: 2-[2-[1-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperidin-4-yl]propan-2-yloxy]acetic acid
• SMILES: COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(C(C)(C)OCC(=O)O)CC4)cc(F)cc23)cc1NS(C)(=O)=O
• InChI: InChI=1S/C30H39FN6O7S/c1-30(2,44-18-25(38)39)21-5-7-36(8-6-21)17-20-13-22(31)15-23-26(33-29(34-27(20)23)37-9-11-43-12-10-37)19-14-24(35-45(4,40)41)28(42-3)32-16-19/h13-16,21,35H,5-12,17-18H2,1-4H3,(H,38,39)
• InChIKey: LEKPSRUTBQDTFS-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 156.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.74
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperidin-4-yl]propan-2-yloxy]acetic acid?

The IUPAC name of 2-[2-[1-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperidin-4-yl]propan-2-yloxy]acetic acid (CID 171740294) is 2-[2-[1-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperidin-4-yl]propan-2-yloxy]acetic acid.

What is the SMILES notation for 2-[2-[1-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperidin-4-yl]propan-2-yloxy]acetic acid?

The canonical SMILES for 2-[2-[1-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperidin-4-yl]propan-2-yloxy]acetic acid is COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(C(C)(C)OCC(=O)O)CC4)cc(F)cc23)cc1NS(C)(=O)=O.

What is the InChIKey of 2-[2-[1-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperidin-4-yl]propan-2-yloxy]acetic acid?

The InChIKey is LEKPSRUTBQDTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN6O7S/c1-30(2,44-18-25(38)39)21-5-7-36(8-6-21)17-20-13-22(31)15-23-26(33-29(34-27(20)23)37-9-11-43-12-10-37)19-14-24(35-45(4,40)41)28(42-3)32-16-19/h13-16,21,35H,5-12,17-18H2,1-4H3,(H,38,39).

What are the key properties of 2-[2-[1-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperidin-4-yl]propan-2-yloxy]acetic acid?

2-[2-[1-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperidin-4-yl]propan-2-yloxy]acetic acid has a molecular weight of 646.74 g/mol, XLogP of 3.14, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperidin-4-yl]propan-2-yloxy]acetic acid is sourced from PubChem (CID 171740294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).