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

C27H27F2N5O4S — CID 135197630

IUPACN-[5-(2-amino-8-cyclohexyloxy-4-methylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2cc(OC3CCCCC3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C27H27F2N5O4S/c1-15-20-10-16(12-23(25(20)33-27(30)32-15)38-19-6-4-3-5-7-19)17-11-22(26(37-2)31-14-17)34-39(35,36)24-9-8-18(28)13-21(24)29/h8-14,19,34H,3-7H2,1-2H3,(H2,30,32,33)
InChIKeyOJWASAGOPPOBGC-UHFFFAOYSA-N
MW555.61 g/mol
LogP5.38
Rot. Bonds7

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

N-[5-(2-amino-8-cyclohexyloxy-4-methylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 135197630) has the molecular formula C27H27F2N5O4S and a molecular weight of 555.61 g/mol. Its IUPAC name is N-[5-(2-amino-8-cyclohexyloxy-4-methylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-(2-amino-8-cyclohexyloxy-4-methylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
PubChem CID135197630
Molecular FormulaC27H27F2N5O4S
Molecular Weight555.61 g/mol
Exact Mass555.18
IUPAC NameN-[5-(2-amino-8-cyclohexyloxy-4-methylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2cc(OC3CCCCC3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C27H27F2N5O4S/c1-15-20-10-16(12-23(25(20)33-27(30)32-15)38-19-6-4-3-5-7-19)17-11-22(26(37-2)31-14-17)34-39(35,36)24-9-8-18(28)13-21(24)29/h8-14,19,34H,3-7H2,1-2H3,(H2,30,32,33)
InChIKeyOJWASAGOPPOBGC-UHFFFAOYSA-N
XLogP5.38
TPSA129.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.61
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

Example 59 [WO2018121550]
CID 135197617
4-fluoro-N-[2-methoxy-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 74539045
2,4-difluoro-N-[2-methoxy-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 74539799
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

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-amino-8-cyclohexyloxy-4-methylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[5-(2-amino-8-cyclohexyloxy-4-methylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 135197630) is N-[5-(2-amino-8-cyclohexyloxy-4-methylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[5-(2-amino-8-cyclohexyloxy-4-methylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[5-(2-amino-8-cyclohexyloxy-4-methylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is COc1ncc(-c2cc(OC3CCCCC3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of N-[5-(2-amino-8-cyclohexyloxy-4-methylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is OJWASAGOPPOBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O4S/c1-15-20-10-16(12-23(25(20)33-27(30)32-15)38-19-6-4-3-5-7-19)17-11-22(26(37-2)31-14-17)34-39(35,36)24-9-8-18(28)13-21(24)29/h8-14,19,34H,3-7H2,1-2H3,(H2,30,32,33).
What are the key properties of N-[5-(2-amino-8-cyclohexyloxy-4-methylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[5-(2-amino-8-cyclohexyloxy-4-methylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 555.61 g/mol, XLogP of 5.38, 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-cyclohexyloxy-4-methylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 135197630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).