N-[5-[2-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C32H31F2N7O4S — CID 57406700

IUPACN-[5-[2-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2ccc3nc(N)n(-c4ccc(CN5CCN(C)CC5)cc4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C32H31F2N7O4S/c1-39-11-13-40(14-12-39)19-20-3-7-24(8-4-20)41-31(42)25-15-21(5-9-27(25)37-32(41)35)22-16-28(30(45-2)36-18-22)38-46(43,44)29-10-6-23(33)17-26(29)34/h3-10,15-18,38H,11-14,19H2,1-2H3,(H2,35,37)
InChIKeyQCHGLPLFUNTNOZ-UHFFFAOYSA-N
MW647.71 g/mol
LogP3.86
Rot. Bonds8

About N-[5-[2-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

N-[5-[2-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 57406700) has the molecular formula C32H31F2N7O4S and a molecular weight of 647.71 g/mol. Its IUPAC name is N-[5-[2-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[2-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
PubChem CID57406700
Molecular FormulaC32H31F2N7O4S
Molecular Weight647.71 g/mol
Exact Mass647.21
IUPAC NameN-[5-[2-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2ccc3nc(N)n(-c4ccc(CN5CCN(C)CC5)cc4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C32H31F2N7O4S/c1-39-11-13-40(14-12-39)19-20-3-7-24(8-4-20)41-31(42)25-15-21(5-9-27(25)37-32(41)35)22-16-28(30(45-2)36-18-22)38-46(43,44)29-10-6-23(33)17-26(29)34/h3-10,15-18,38H,11-14,19H2,1-2H3,(H2,35,37)
InChIKeyQCHGLPLFUNTNOZ-UHFFFAOYSA-N
XLogP3.86
TPSA135.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.71
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[5-[2-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

N-[5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-2-methoxy-3-pyridinyl]benzenesulfonamide
CID 57404800
N-[5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2-methylbenzenesulfonamide
CID 57404801
N-[5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-4-cyanobenzenesulfonamide
CID 57405149
N-[5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-2-methoxy-3-pyridinyl]pyridine-3-sulfonamide
CID 57405485
N-[5-(2-amino-4-oxo-3-phenyl-quinazolin-6-yl)-2-methoxy-3-pyridyl]-2,4-difluoro-benzenesulfonamide
CID 57406164
10,12-Difluoro-5-methoxy-8,8-dioxo-8lambda6-thia-4,7,15,19,25-pentazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one
CID 71041954
(2R)-3-[6-[5-[(2,3-dichlorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide
CID 148470662
2,4-difluoro-N-[5-[3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]-2-(methoxymethyl)-3-pyridinyl]benzenesulfonamide
CID 132537543
N-[2-(cyclopropyloxymethyl)-5-[3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 134135780
N-[5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-3-methylbenzenesulfonamide
CID 57404804
N-[5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-2-methoxy-3-pyridinyl]methanesulfonamide
CID 57405314
5-(2-amino-4-oxo-3-(2-(trifluoromethyl)phenyl)-3,4-dihydroquinazolin-6-yl)-N-(2,4-difluorophenyl)-2-methoxypyridine-3-sulfonamide
CID 57406702

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[5-[2-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 57406700) is N-[5-[2-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[5-[2-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[5-[2-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is COc1ncc(-c2ccc3nc(N)n(-c4ccc(CN5CCN(C)CC5)cc4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of N-[5-[2-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is QCHGLPLFUNTNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N7O4S/c1-39-11-13-40(14-12-39)19-20-3-7-24(8-4-20)41-31(42)25-15-21(5-9-27(25)37-32(41)35)22-16-28(30(45-2)36-18-22)38-46(43,44)29-10-6-23(33)17-26(29)34/h3-10,15-18,38H,11-14,19H2,1-2H3,(H2,35,37).
What are the key properties of N-[5-[2-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[5-[2-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 647.71 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 57406700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).