N-[5-[2-amino-8-(2,2-dimethyloxan-4-yl)oxy-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C28H29F2N5O5S — CID 135197682

IUPACN-[5-[2-amino-8-(2,2-dimethyloxan-4-yl)oxy-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2cc(OC3CCOC(C)(C)C3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C28H29F2N5O5S/c1-15-20-9-16(11-23(25(20)34-27(31)33-15)40-19-7-8-39-28(2,3)13-19)17-10-22(26(38-4)32-14-17)35-41(36,37)24-6-5-18(29)12-21(24)30/h5-6,9-12,14,19,35H,7-8,13H2,1-4H3,(H2,31,33,34)
InChIKeyWGDAYSZXELMOHH-UHFFFAOYSA-N
MW585.63 g/mol
LogP5.01
Rot. Bonds7

About N-[5-[2-amino-8-(2,2-dimethyloxan-4-yl)oxy-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

N-[5-[2-amino-8-(2,2-dimethyloxan-4-yl)oxy-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 135197682) has the molecular formula C28H29F2N5O5S and a molecular weight of 585.63 g/mol. Its IUPAC name is N-[5-[2-amino-8-(2,2-dimethyloxan-4-yl)oxy-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[2-amino-8-(2,2-dimethyloxan-4-yl)oxy-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
PubChem CID135197682
Molecular FormulaC28H29F2N5O5S
Molecular Weight585.63 g/mol
Exact Mass585.19
IUPAC NameN-[5-[2-amino-8-(2,2-dimethyloxan-4-yl)oxy-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2cc(OC3CCOC(C)(C)C3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C28H29F2N5O5S/c1-15-20-9-16(11-23(25(20)34-27(31)33-15)40-19-7-8-39-28(2,3)13-19)17-10-22(26(38-4)32-14-17)35-41(36,37)24-6-5-18(29)12-21(24)30/h5-6,9-12,14,19,35H,7-8,13H2,1-4H3,(H2,31,33,34)
InChIKeyWGDAYSZXELMOHH-UHFFFAOYSA-N
XLogP5.01
TPSA138.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.63
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[5-[2-amino-8-(2,2-dimethyloxan-4-yl)oxy-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

Linperlisib
CID 91754520
Example 59 [WO2018121550]
CID 135197617
2,4-difluoro-N-[2-methoxy-5-[4-[4-[(2-methylimidazol-1-yl)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 118352671
2,4-difluoro-N-[2-methoxy-5-(8-methoxy-4-methylquinazolin-6-yl)-3-pyridinyl]benzenesulfonamide
CID 135197572
2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 135197577
N-[5-[2-amino-4-methyl-8-(oxolan-3-ylmethoxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 135197578
N-[5-[2-amino-4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2-chloro-4-fluorobenzenesulfonamide
CID 135197583
N-[5-(2-amino-8-cyclobutyloxy-4-methylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 135197593
2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 135197594
2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(oxan-4-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 135197611
2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(oxolan-3-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 135197613
N-[5-[8-(2,2-dimethyloxan-4-yl)oxy-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 135197614

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-amino-8-(2,2-dimethyloxan-4-yl)oxy-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[5-[2-amino-8-(2,2-dimethyloxan-4-yl)oxy-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 135197682) is N-[5-[2-amino-8-(2,2-dimethyloxan-4-yl)oxy-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[5-[2-amino-8-(2,2-dimethyloxan-4-yl)oxy-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[5-[2-amino-8-(2,2-dimethyloxan-4-yl)oxy-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is COc1ncc(-c2cc(OC3CCOC(C)(C)C3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of N-[5-[2-amino-8-(2,2-dimethyloxan-4-yl)oxy-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is WGDAYSZXELMOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N5O5S/c1-15-20-9-16(11-23(25(20)34-27(31)33-15)40-19-7-8-39-28(2,3)13-19)17-10-22(26(38-4)32-14-17)35-41(36,37)24-6-5-18(29)12-21(24)30/h5-6,9-12,14,19,35H,7-8,13H2,1-4H3,(H2,31,33,34).
What are the key properties of N-[5-[2-amino-8-(2,2-dimethyloxan-4-yl)oxy-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[5-[2-amino-8-(2,2-dimethyloxan-4-yl)oxy-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 585.63 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-amino-8-(2,2-dimethyloxan-4-yl)oxy-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 135197682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).