N-[5-[2-amino-4-methyl-8-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C25H23F2N5O5S — CID 135197633

IUPACN-[5-[2-amino-4-methyl-8-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2cc(O[C@H]3CCOC3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C25H23F2N5O5S/c1-13-18-7-14(9-21(23(18)31-25(28)30-13)37-17-5-6-36-12-17)15-8-20(24(35-2)29-11-15)32-38(33,34)22-4-3-16(26)10-19(22)27/h3-4,7-11,17,32H,5-6,12H2,1-2H3,(H2,28,30,31)/t17-/m0/s1
InChIKeyYLPQMLSKPUQHLB-KRWDZBQOSA-N
MW543.55 g/mol
LogP3.84
Rot. Bonds7

About N-[5-[2-amino-4-methyl-8-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

N-[5-[2-amino-4-methyl-8-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 135197633) has the molecular formula C25H23F2N5O5S and a molecular weight of 543.55 g/mol. Its IUPAC name is N-[5-[2-amino-4-methyl-8-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[2-amino-4-methyl-8-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
PubChem CID135197633
Molecular FormulaC25H23F2N5O5S
Molecular Weight543.55 g/mol
Exact Mass543.14
IUPAC NameN-[5-[2-amino-4-methyl-8-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2cc(O[C@H]3CCOC3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C25H23F2N5O5S/c1-13-18-7-14(9-21(23(18)31-25(28)30-13)37-17-5-6-36-12-17)15-8-20(24(35-2)29-11-15)32-38(33,34)22-4-3-16(26)10-19(22)27/h3-4,7-11,17,32H,5-6,12H2,1-2H3,(H2,28,30,31)/t17-/m0/s1
InChIKeyYLPQMLSKPUQHLB-KRWDZBQOSA-N
XLogP3.84
TPSA138.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.55
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-amino-4-methyl-8-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[5-[2-amino-4-methyl-8-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 135197633) is N-[5-[2-amino-4-methyl-8-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[5-[2-amino-4-methyl-8-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[5-[2-amino-4-methyl-8-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is COc1ncc(-c2cc(O[C@H]3CCOC3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of N-[5-[2-amino-4-methyl-8-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is YLPQMLSKPUQHLB-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H23F2N5O5S/c1-13-18-7-14(9-21(23(18)31-25(28)30-13)37-17-5-6-36-12-17)15-8-20(24(35-2)29-11-15)32-38(33,34)22-4-3-16(26)10-19(22)27/h3-4,7-11,17,32H,5-6,12H2,1-2H3,(H2,28,30,31)/t17-/m0/s1.
What are the key properties of N-[5-[2-amino-4-methyl-8-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[5-[2-amino-4-methyl-8-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 543.55 g/mol, XLogP of 3.84, 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-4-methyl-8-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 135197633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).