1-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]-N-(oxan-2-yloxy)piperidine-4-carboxamide

About 1-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]-N-(oxan-2-yloxy)piperidine-4-carboxamide

1-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]-N-(oxan-2-yloxy)piperidine-4-carboxamide (PubChem CID 171740193) has the molecular formula C31H40FN7O7S and a molecular weight of 673.77 g/mol. Its IUPAC name is 1-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]-N-(oxan-2-yloxy)piperidine-4-carboxamide.

Molecular Properties

Compound Name	1-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]-N-(oxan-2-yloxy)piperidine-4-carboxamide
PubChem CID	171740193
Molecular Formula	C31H40FN7O7S
Molecular Weight	673.77 g/mol
Exact Mass	673.27
IUPAC Name	1-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]-N-(oxan-2-yloxy)piperidine-4-carboxamide
SMILES	COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(C(=O)NOC5CCCCO5)CC4)cc(F)cc23)cc1NS(C)(=O)=O
InChI	InChI=1S/C31H40FN7O7S/c1-43-30-25(37-47(2,41)42)16-21(18-33-30)27-24-17-23(32)15-22(28(24)35-31(34-27)39-10-13-44-14-11-39)19-38-8-6-20(7-9-38)29(40)36-46-26-5-3-4-12-45-26/h15-18,20,26,37H,3-14,19H2,1-2H3,(H,36,40)
InChIKey	LPMYAOVCWGHEGI-UHFFFAOYSA-N
XLogP	2.83
TPSA	157.34 Å²
H-Bond Donors	2
H-Bond Acceptors	12
Rotatable Bonds	10
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.77
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]-N-(oxan-2-yloxy)piperidine-4-carboxamide?

The IUPAC name of 1-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]-N-(oxan-2-yloxy)piperidine-4-carboxamide (CID 171740193) is 1-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]-N-(oxan-2-yloxy)piperidine-4-carboxamide.

What is the SMILES notation for 1-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]-N-(oxan-2-yloxy)piperidine-4-carboxamide?

The canonical SMILES for 1-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]-N-(oxan-2-yloxy)piperidine-4-carboxamide is COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(C(=O)NOC5CCCCO5)CC4)cc(F)cc23)cc1NS(C)(=O)=O.

What is the InChIKey of 1-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]-N-(oxan-2-yloxy)piperidine-4-carboxamide?

The InChIKey is LPMYAOVCWGHEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40FN7O7S/c1-43-30-25(37-47(2,41)42)16-21(18-33-30)27-24-17-23(32)15-22(28(24)35-31(34-27)39-10-13-44-14-11-39)19-38-8-6-20(7-9-38)29(40)36-46-26-5-3-4-12-45-26/h15-18,20,26,37H,3-14,19H2,1-2H3,(H,36,40).

What are the key properties of 1-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]-N-(oxan-2-yloxy)piperidine-4-carboxamide?

1-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]-N-(oxan-2-yloxy)piperidine-4-carboxamide has a molecular weight of 673.77 g/mol, XLogP of 2.83, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]-N-(oxan-2-yloxy)piperidine-4-carboxamide is sourced from PubChem (CID 171740193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).