N-[5-[6-fluoro-8-[3-(2-hydroxypropan-2-yl)cyclobutyl]oxy-2-morpholin-4-ylquinazolin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide

C26H32FN5O6S — CID 122502499

IUPACN-[5-[6-fluoro-8-[3-(2-hydroxypropan-2-yl)cyclobutyl]oxy-2-morpholin-4-ylquinazolin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2nc(N3CCOCC3)nc3c(OC4CC(C(C)(C)O)C4)cc(F)cc23)cc1NS(C)(=O)=O
InChIInChI=1S/C26H32FN5O6S/c1-26(2,33)16-10-18(11-16)38-21-13-17(27)12-19-22(29-25(30-23(19)21)32-5-7-37-8-6-32)15-9-20(31-39(4,34)35)24(36-3)28-14-15/h9,12-14,16,18,31,33H,5-8,10-11H2,1-4H3
InChIKeyMNIIASBBVVGAKN-UHFFFAOYSA-N
MW561.64 g/mol
LogP2.98
Rot. Bonds8

About N-[5-[6-fluoro-8-[3-(2-hydroxypropan-2-yl)cyclobutyl]oxy-2-morpholin-4-ylquinazolin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide

N-[5-[6-fluoro-8-[3-(2-hydroxypropan-2-yl)cyclobutyl]oxy-2-morpholin-4-ylquinazolin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide (PubChem CID 122502499) has the molecular formula C26H32FN5O6S and a molecular weight of 561.64 g/mol. Its IUPAC name is N-[5-[6-fluoro-8-[3-(2-hydroxypropan-2-yl)cyclobutyl]oxy-2-morpholin-4-ylquinazolin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[6-fluoro-8-[3-(2-hydroxypropan-2-yl)cyclobutyl]oxy-2-morpholin-4-ylquinazolin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
PubChem CID122502499
Molecular FormulaC26H32FN5O6S
Molecular Weight561.64 g/mol
Exact Mass561.21
IUPAC NameN-[5-[6-fluoro-8-[3-(2-hydroxypropan-2-yl)cyclobutyl]oxy-2-morpholin-4-ylquinazolin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2nc(N3CCOCC3)nc3c(OC4CC(C(C)(C)O)C4)cc(F)cc23)cc1NS(C)(=O)=O
InChIInChI=1S/C26H32FN5O6S/c1-26(2,33)16-10-18(11-16)38-21-13-17(27)12-19-22(29-25(30-23(19)21)32-5-7-37-8-6-32)15-9-20(31-39(4,34)35)24(36-3)28-14-15/h9,12-14,16,18,31,33H,5-8,10-11H2,1-4H3
InChIKeyMNIIASBBVVGAKN-UHFFFAOYSA-N
XLogP2.98
TPSA136.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.64
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[5-[6-fluoro-8-[3-(2-hydroxypropan-2-yl)cyclobutyl]oxy-2-morpholin-4-ylquinazolin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[5-[6-fluoro-8-[3-(2-hydroxypropan-2-yl)cyclobutyl]oxy-2-morpholin-4-ylquinazolin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide (CID 122502499) is N-[5-[6-fluoro-8-[3-(2-hydroxypropan-2-yl)cyclobutyl]oxy-2-morpholin-4-ylquinazolin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[5-[6-fluoro-8-[3-(2-hydroxypropan-2-yl)cyclobutyl]oxy-2-morpholin-4-ylquinazolin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[5-[6-fluoro-8-[3-(2-hydroxypropan-2-yl)cyclobutyl]oxy-2-morpholin-4-ylquinazolin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide is COc1ncc(-c2nc(N3CCOCC3)nc3c(OC4CC(C(C)(C)O)C4)cc(F)cc23)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-[6-fluoro-8-[3-(2-hydroxypropan-2-yl)cyclobutyl]oxy-2-morpholin-4-ylquinazolin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The InChIKey is MNIIASBBVVGAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O6S/c1-26(2,33)16-10-18(11-16)38-21-13-17(27)12-19-22(29-25(30-23(19)21)32-5-7-37-8-6-32)15-9-20(31-39(4,34)35)24(36-3)28-14-15/h9,12-14,16,18,31,33H,5-8,10-11H2,1-4H3.
What are the key properties of N-[5-[6-fluoro-8-[3-(2-hydroxypropan-2-yl)cyclobutyl]oxy-2-morpholin-4-ylquinazolin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
N-[5-[6-fluoro-8-[3-(2-hydroxypropan-2-yl)cyclobutyl]oxy-2-morpholin-4-ylquinazolin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide has a molecular weight of 561.64 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-fluoro-8-[3-(2-hydroxypropan-2-yl)cyclobutyl]oxy-2-morpholin-4-ylquinazolin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 122502499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).