N-[5-(2-amino-4-methyl-8-propan-2-yloxyquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C24H23F2N5O4S — CID 135197693

IUPACN-[5-(2-amino-4-methyl-8-propan-2-yloxyquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2cc(OC(C)C)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C24H23F2N5O4S/c1-12(2)35-20-9-14(7-17-13(3)29-24(27)30-22(17)20)15-8-19(23(34-4)28-11-15)31-36(32,33)21-6-5-16(25)10-18(21)26/h5-12,31H,1-4H3,(H2,27,29,30)
InChIKeyJWVKJIWDNLLIHI-UHFFFAOYSA-N
MW515.54 g/mol
LogP4.46
Rot. Bonds7

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

N-[5-(2-amino-4-methyl-8-propan-2-yloxyquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 135197693) has the molecular formula C24H23F2N5O4S and a molecular weight of 515.54 g/mol. Its IUPAC name is N-[5-(2-amino-4-methyl-8-propan-2-yloxyquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-(2-amino-4-methyl-8-propan-2-yloxyquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
PubChem CID135197693
Molecular FormulaC24H23F2N5O4S
Molecular Weight515.54 g/mol
Exact Mass515.14
IUPAC NameN-[5-(2-amino-4-methyl-8-propan-2-yloxyquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2cc(OC(C)C)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C24H23F2N5O4S/c1-12(2)35-20-9-14(7-17-13(3)29-24(27)30-22(17)20)15-8-19(23(34-4)28-11-15)31-36(32,33)21-6-5-16(25)10-18(21)26/h5-12,31H,1-4H3,(H2,27,29,30)
InChIKeyJWVKJIWDNLLIHI-UHFFFAOYSA-N
XLogP4.46
TPSA129.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.54
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-amino-4-methyl-8-propan-2-yloxyquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[5-(2-amino-4-methyl-8-propan-2-yloxyquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 135197693) is N-[5-(2-amino-4-methyl-8-propan-2-yloxyquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[5-(2-amino-4-methyl-8-propan-2-yloxyquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[5-(2-amino-4-methyl-8-propan-2-yloxyquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is COc1ncc(-c2cc(OC(C)C)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of N-[5-(2-amino-4-methyl-8-propan-2-yloxyquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is JWVKJIWDNLLIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O4S/c1-12(2)35-20-9-14(7-17-13(3)29-24(27)30-22(17)20)15-8-19(23(34-4)28-11-15)31-36(32,33)21-6-5-16(25)10-18(21)26/h5-12,31H,1-4H3,(H2,27,29,30).
What are the key properties of N-[5-(2-amino-4-methyl-8-propan-2-yloxyquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[5-(2-amino-4-methyl-8-propan-2-yloxyquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 515.54 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-amino-4-methyl-8-propan-2-yloxyquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 135197693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).