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

C26H25F2N5O4S — CID 135197609

IUPACN-[5-(2-amino-8-cyclopentyloxy-4-methylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2cc(OC3CCCC3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C26H25F2N5O4S/c1-14-19-9-15(11-22(24(19)32-26(29)31-14)37-18-5-3-4-6-18)16-10-21(25(36-2)30-13-16)33-38(34,35)23-8-7-17(27)12-20(23)28/h7-13,18,33H,3-6H2,1-2H3,(H2,29,31,32)
InChIKeyLCKPXRGDNVKPOQ-UHFFFAOYSA-N
MW541.58 g/mol
LogP4.99
Rot. Bonds7

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

N-[5-(2-amino-8-cyclopentyloxy-4-methylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 135197609) has the molecular formula C26H25F2N5O4S and a molecular weight of 541.58 g/mol. Its IUPAC name is N-[5-(2-amino-8-cyclopentyloxy-4-methylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-(2-amino-8-cyclopentyloxy-4-methylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
PubChem CID135197609
Molecular FormulaC26H25F2N5O4S
Molecular Weight541.58 g/mol
Exact Mass541.16
IUPAC NameN-[5-(2-amino-8-cyclopentyloxy-4-methylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2cc(OC3CCCC3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C26H25F2N5O4S/c1-14-19-9-15(11-22(24(19)32-26(29)31-14)37-18-5-3-4-6-18)16-10-21(25(36-2)30-13-16)33-38(34,35)23-8-7-17(27)12-20(23)28/h7-13,18,33H,3-6H2,1-2H3,(H2,29,31,32)
InChIKeyLCKPXRGDNVKPOQ-UHFFFAOYSA-N
XLogP4.99
TPSA129.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.58
LogP ≤ 54.99
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-8-cyclopentyloxy-4-methylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[5-(2-amino-8-cyclopentyloxy-4-methylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 135197609) is N-[5-(2-amino-8-cyclopentyloxy-4-methylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[5-(2-amino-8-cyclopentyloxy-4-methylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[5-(2-amino-8-cyclopentyloxy-4-methylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is COc1ncc(-c2cc(OC3CCCC3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of N-[5-(2-amino-8-cyclopentyloxy-4-methylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is LCKPXRGDNVKPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N5O4S/c1-14-19-9-15(11-22(24(19)32-26(29)31-14)37-18-5-3-4-6-18)16-10-21(25(36-2)30-13-16)33-38(34,35)23-8-7-17(27)12-20(23)28/h7-13,18,33H,3-6H2,1-2H3,(H2,29,31,32).
What are the key properties of N-[5-(2-amino-8-cyclopentyloxy-4-methylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[5-(2-amino-8-cyclopentyloxy-4-methylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 541.58 g/mol, XLogP of 4.99, 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-8-cyclopentyloxy-4-methylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 135197609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).