N-[5-[2-amino-4-methyl-8-(1-methylpiperidin-4-yl)oxyquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C27H28F2N6O4S — CID 135197556

IUPACN-[5-[2-amino-4-methyl-8-(1-methylpiperidin-4-yl)oxyquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2cc(OC3CCN(C)CC3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C27H28F2N6O4S/c1-15-20-10-16(12-23(25(20)33-27(30)32-15)39-19-6-8-35(2)9-7-19)17-11-22(26(38-3)31-14-17)34-40(36,37)24-5-4-18(28)13-21(24)29/h4-5,10-14,19,34H,6-9H2,1-3H3,(H2,30,32,33)
InChIKeyQNWUWGJORUNQBH-UHFFFAOYSA-N
MW570.62 g/mol
LogP4.14
Rot. Bonds7

About N-[5-[2-amino-4-methyl-8-(1-methylpiperidin-4-yl)oxyquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

N-[5-[2-amino-4-methyl-8-(1-methylpiperidin-4-yl)oxyquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 135197556) has the molecular formula C27H28F2N6O4S and a molecular weight of 570.62 g/mol. Its IUPAC name is N-[5-[2-amino-4-methyl-8-(1-methylpiperidin-4-yl)oxyquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[2-amino-4-methyl-8-(1-methylpiperidin-4-yl)oxyquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
PubChem CID135197556
Molecular FormulaC27H28F2N6O4S
Molecular Weight570.62 g/mol
Exact Mass570.19
IUPAC NameN-[5-[2-amino-4-methyl-8-(1-methylpiperidin-4-yl)oxyquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2cc(OC3CCN(C)CC3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C27H28F2N6O4S/c1-15-20-10-16(12-23(25(20)33-27(30)32-15)39-19-6-8-35(2)9-7-19)17-11-22(26(38-3)31-14-17)34-40(36,37)24-5-4-18(28)13-21(24)29/h4-5,10-14,19,34H,6-9H2,1-3H3,(H2,30,32,33)
InChIKeyQNWUWGJORUNQBH-UHFFFAOYSA-N
XLogP4.14
TPSA132.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.62
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[5-[8-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 176912998
2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 135197569
N-[5-(2-amino-8-cyclobutyloxy-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;N-[5-(2-amino-8-cyclopentyloxy-4-methylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide;N-[5-[2-amino-4-methyl-8-(oxolan-2-ylmethoxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide;N-[5-[2-amino-4-methyl-8-(oxolan-3-ylmethoxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 158143202
6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-8-(2-methoxyethoxy)-4-methylquinazolin-2-amine
CID 167612477
6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-N-ethyl-4-methyl-8-(oxan-4-yloxy)quinazolin-2-amine
CID 167602832
N-[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]-2-methoxy-5-[4-methyl-8-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]pyridin-3-amine
CID 167602403
6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-N,4-dimethyl-8-[(3S)-oxolan-3-yl]oxyquinazolin-2-amine
CID 167551038
2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-(oxan-4-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 135197598
N-[5-[8-(difluoromethoxy)-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 135197573
N-(2-aminophenyl)-7-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxyheptanamide
CID 169494474
N-(2-aminophenyl)-6-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxyhexanamide
CID 170554560
[2-[6-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxyhexanoylamino]phenyl] carbamate
CID 175518840

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-amino-4-methyl-8-(1-methylpiperidin-4-yl)oxyquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[5-[2-amino-4-methyl-8-(1-methylpiperidin-4-yl)oxyquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 135197556) is N-[5-[2-amino-4-methyl-8-(1-methylpiperidin-4-yl)oxyquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[5-[2-amino-4-methyl-8-(1-methylpiperidin-4-yl)oxyquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[5-[2-amino-4-methyl-8-(1-methylpiperidin-4-yl)oxyquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is COc1ncc(-c2cc(OC3CCN(C)CC3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of N-[5-[2-amino-4-methyl-8-(1-methylpiperidin-4-yl)oxyquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is QNWUWGJORUNQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6O4S/c1-15-20-10-16(12-23(25(20)33-27(30)32-15)39-19-6-8-35(2)9-7-19)17-11-22(26(38-3)31-14-17)34-40(36,37)24-5-4-18(28)13-21(24)29/h4-5,10-14,19,34H,6-9H2,1-3H3,(H2,30,32,33).
What are the key properties of N-[5-[2-amino-4-methyl-8-(1-methylpiperidin-4-yl)oxyquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[5-[2-amino-4-methyl-8-(1-methylpiperidin-4-yl)oxyquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 570.62 g/mol, XLogP of 4.14, 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-(1-methylpiperidin-4-yl)oxyquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 135197556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).