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

C36H42F2N8O7S — CID 171740313

IUPAC3-fluoro-4-[4-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-N-(oxan-2-yloxy)benzamide
SMILESCOc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(c5ccc(C(=O)NOC6CCCCO6)cc5F)CC4)cc(F)cc23)cc1NS(C)(=O)=O
InChIInChI=1S/C36H42F2N8O7S/c1-50-35-29(43-54(2,48)49)19-24(21-39-35)32-27-20-26(37)17-25(33(27)41-36(40-32)46-12-15-51-16-13-46)22-44-8-10-45(11-9-44)30-7-6-23(18-28(30)38)34(47)42-53-31-5-3-4-14-52-31/h6-7,17-21,31,43H,3-5,8-16,22H2,1-2H3,(H,42,47)
InChIKeyNKBHDROIVYBUSP-UHFFFAOYSA-N
MW768.84 g/mol
LogP3.70
Rot. Bonds11

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

3-fluoro-4-[4-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-N-(oxan-2-yloxy)benzamide (PubChem CID 171740313) has the molecular formula C36H42F2N8O7S and a molecular weight of 768.84 g/mol. Its IUPAC name is 3-fluoro-4-[4-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-N-(oxan-2-yloxy)benzamide.

Molecular Properties

Compound Name3-fluoro-4-[4-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-N-(oxan-2-yloxy)benzamide
PubChem CID171740313
Molecular FormulaC36H42F2N8O7S
Molecular Weight768.84 g/mol
Exact Mass768.29
IUPAC Name3-fluoro-4-[4-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-N-(oxan-2-yloxy)benzamide
SMILESCOc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(c5ccc(C(=O)NOC6CCCCO6)cc5F)CC4)cc(F)cc23)cc1NS(C)(=O)=O
InChIInChI=1S/C36H42F2N8O7S/c1-50-35-29(43-54(2,48)49)19-24(21-39-35)32-27-20-26(37)17-25(33(27)41-36(40-32)46-12-15-51-16-13-46)22-44-8-10-45(11-9-44)30-7-6-23(18-28(30)38)34(47)42-53-31-5-3-4-14-52-31/h6-7,17-21,31,43H,3-5,8-16,22H2,1-2H3,(H,42,47)
InChIKeyNKBHDROIVYBUSP-UHFFFAOYSA-N
XLogP3.70
TPSA160.58 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.84
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-N-(oxan-2-yloxy)benzamide?
The IUPAC name of 3-fluoro-4-[4-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-N-(oxan-2-yloxy)benzamide (CID 171740313) is 3-fluoro-4-[4-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-N-(oxan-2-yloxy)benzamide.
What is the SMILES notation for 3-fluoro-4-[4-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-N-(oxan-2-yloxy)benzamide?
The canonical SMILES for 3-fluoro-4-[4-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-N-(oxan-2-yloxy)benzamide is COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(c5ccc(C(=O)NOC6CCCCO6)cc5F)CC4)cc(F)cc23)cc1NS(C)(=O)=O.
What is the InChIKey of 3-fluoro-4-[4-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-N-(oxan-2-yloxy)benzamide?
The InChIKey is NKBHDROIVYBUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42F2N8O7S/c1-50-35-29(43-54(2,48)49)19-24(21-39-35)32-27-20-26(37)17-25(33(27)41-36(40-32)46-12-15-51-16-13-46)22-44-8-10-45(11-9-44)30-7-6-23(18-28(30)38)34(47)42-53-31-5-3-4-14-52-31/h6-7,17-21,31,43H,3-5,8-16,22H2,1-2H3,(H,42,47).
What are the key properties of 3-fluoro-4-[4-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-N-(oxan-2-yloxy)benzamide?
3-fluoro-4-[4-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-N-(oxan-2-yloxy)benzamide has a molecular weight of 768.84 g/mol, XLogP of 3.70, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-N-(oxan-2-yloxy)benzamide is sourced from PubChem (CID 171740313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).