6,7-difluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[1-(7-fluoro-6-methylquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;6-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;7-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;hydrochloride

C92H112ClF6N21O12S6 — CID 163420068

IUPAC6,7-difluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[1-(7-fluoro-6-methylquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;6-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;7-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;hydrochloride
SMILESCS(=O)(=O)CC1CCCN(c2ncnc3cc(F)c(F)cc23)C1.CS(=O)(=O)CC1CCCN(c2ncnc3cc(F)ccc23)C1.CS(=O)(=O)CC1CCCN(c2ncnc3ccc(F)cc23)C1.CS(=O)(=O)CC1CCCN(c2ncnc3ccccc23)C1.Cc1cc2c(N3CCCC(CNS(C)(=O)=O)C3)ncnc2cc1F.Cl.[C-]#[N+]c1cc2c(N3CCCC(CNS(C)(=O)=O)C3)ncnc2cc1F
InChIInChI=1S/C16H18FN5O2S.C16H21FN4O2S.C15H17F2N3O2S.2C15H18FN3O2S.C15H19N3O2S.ClH/c1-18-15-6-12-14(7-13(15)17)19-10-20-16(12)22-5-3-4-11(9-22)8-21-25(2,23)24;1-11-6-13-15(7-14(11)17)18-10-19-16(13)21-5-3-4-12(9-21)8-20-24(2,22)23;1-23(21,22)8-10-3-2-4-20(7-10)15-11-5-12(16)13(17)6-14(11)18-9-19-15;1-22(20,21)9-11-3-2-6-19(8-11)15-13-7-12(16)4-5-14(13)17-10-18-15;1-22(20,21)9-11-3-2-6-19(8-11)15-13-5-4-12(16)7-14(13)17-10-18-15;1-21(19,20)10-12-5-4-8-18(9-12)15-13-6-2-3-7-14(13)16-11-17-15;/h6-7,10-11,21H,3-5,8-9H2,2H3;6-7,10,12,20H,3-5,8-9H2,1-2H3;5-6,9-10H,2-4,7-8H2,1H3;2*4-5,7,10-11H,2-3,6,8-9H2,1H3;2-3,6-7,11-12H,4-5,8-10H2,1H3;1H
InChIKeyYPPSDDDYRVPNSY-UHFFFAOYSA-N
MW2045.89 g/mol
LogP12.47
Rot. Bonds20

About 6,7-difluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[1-(7-fluoro-6-methylquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;6-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;7-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;hydrochloride

6,7-difluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[1-(7-fluoro-6-methylquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;6-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;7-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;hydrochloride (PubChem CID 163420068) has the molecular formula C92H112ClF6N21O12S6 and a molecular weight of 2045.89 g/mol. Its IUPAC name is 6,7-difluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[1-(7-fluoro-6-methylquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;6-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;7-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;hydrochloride.

Molecular Properties

Compound Name6,7-difluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[1-(7-fluoro-6-methylquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;6-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;7-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;hydrochloride
PubChem CID163420068
Molecular FormulaC92H112ClF6N21O12S6
Molecular Weight2045.89 g/mol
Exact Mass2043.67
IUPAC Name6,7-difluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[1-(7-fluoro-6-methylquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;6-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;7-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;hydrochloride
SMILESCS(=O)(=O)CC1CCCN(c2ncnc3cc(F)c(F)cc23)C1.CS(=O)(=O)CC1CCCN(c2ncnc3cc(F)ccc23)C1.CS(=O)(=O)CC1CCCN(c2ncnc3ccc(F)cc23)C1.CS(=O)(=O)CC1CCCN(c2ncnc3ccccc23)C1.Cc1cc2c(N3CCCC(CNS(C)(=O)=O)C3)ncnc2cc1F.Cl.[C-]#[N+]c1cc2c(N3CCCC(CNS(C)(=O)=O)C3)ncnc2cc1F
InChIInChI=1S/C16H18FN5O2S.C16H21FN4O2S.C15H17F2N3O2S.2C15H18FN3O2S.C15H19N3O2S.ClH/c1-18-15-6-12-14(7-13(15)17)19-10-20-16(12)22-5-3-4-11(9-22)8-21-25(2,23)24;1-11-6-13-15(7-14(11)17)18-10-19-16(13)21-5-3-4-12(9-21)8-20-24(2,22)23;1-23(21,22)8-10-3-2-4-20(7-10)15-11-5-12(16)13(17)6-14(11)18-9-19-15;1-22(20,21)9-11-3-2-6-19(8-11)15-13-7-12(16)4-5-14(13)17-10-18-15;1-22(20,21)9-11-3-2-6-19(8-11)15-13-5-4-12(16)7-14(13)17-10-18-15;1-21(19,20)10-12-5-4-8-18(9-12)15-13-6-2-3-7-14(13)16-11-17-15;/h6-7,10-11,21H,3-5,8-9H2,2H3;6-7,10,12,20H,3-5,8-9H2,1-2H3;5-6,9-10H,2-4,7-8H2,1H3;2*4-5,7,10-11H,2-3,6,8-9H2,1H3;2-3,6-7,11-12H,4-5,8-10H2,1H3;1H
InChIKeyYPPSDDDYRVPNSY-UHFFFAOYSA-N
XLogP12.47
TPSA407.38 Ų
H-Bond Donors2
H-Bond Acceptors30
Rotatable Bonds20
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002045.89
LogP ≤ 512.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 6,7-difluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[1-(7-fluoro-6-methylquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;6-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;7-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;hydrochloride with MolForge

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Related Compounds

4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[[3-(cyclopropylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[[3-(methylsulfonylmethyl)phenyl]methyl]pyrimidin-2-amine;5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[[3-(propan-2-ylsulfonylmethyl)phenyl]methyl]pyrimidin-2-amine
CID 159271309
N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-sulfonamide;N-[(5-fluoro-2-pyridinyl)methyl]-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylquinazolin-4-amine;2-(5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(pyrimidin-2-ylmethyl)quinazolin-4-amine;2-(5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-4-amine
CID 160890596
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methylquinazolin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(thian-4-yl)quinazolin-4-amine
CID 162010330
tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(cyclohexylsulfonylamino)methyl]piperidine-1-carboxylate;4-chloro-6-(trifluoromethyl)quinazoline;cyclohexyl thiohypochlorite;N-(piperidin-3-ylmethyl)cyclohexanesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]cyclohexanesulfonamide;dihydrate;hydrochloride
CID 163414173
N-[[1-[1-oxido-6-(trifluoromethyl)quinazolin-1-ium-4-yl]piperidin-3-yl]methyl]methanesulfonamide;N-[[1-[2-oxo-6-(trifluoromethyl)-1H-quinazolin-4-yl]piperidin-3-yl]methyl]methanesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]methanesulfonamide
CID 163547360
N-[[1-[2-[2-[1-(6,7-difluoroquinazolin-4-yl)piperidin-3-yl]-2-(methanesulfonamido)ethyl]-6-fluoroquinazolin-4-yl]piperidin-4-yl]methyl]methanesulfonamide
CID 166866770
N-[4-[[4-[[3-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]anilino]methyl]cyclohexyl]ethanesulfonamide
CID 168924984
N-[3-[[3-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethanesulfonamide
CID 168925029
N-[1-(6-bromo-7-fluoroquinazolin-4-yl)piperidin-3-yl]methanesulfonamide;7-fluoro-6-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline
CID 157052845
7-fluoro-6-methyl-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;N-[1-(6-fluoroquinazolin-4-yl)azetidin-3-yl]methanesulfonamide;6-methyl-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline
CID 157303284
4-amino-6-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-[7-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-(7-fluoro-2-phenylquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 157483239
bis(N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide);N-[[1-(7-fluoro-6-methylquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-N-propan-2-ylbenzenesulfonamide;4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;N-[[1-(6-pyridin-2-ylquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;hydrochloride
CID 157738247

Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[1-(7-fluoro-6-methylquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;6-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;7-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;hydrochloride?
The IUPAC name of 6,7-difluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[1-(7-fluoro-6-methylquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;6-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;7-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;hydrochloride (CID 163420068) is 6,7-difluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[1-(7-fluoro-6-methylquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;6-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;7-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;hydrochloride.
What is the SMILES notation for 6,7-difluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[1-(7-fluoro-6-methylquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;6-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;7-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;hydrochloride?
The canonical SMILES for 6,7-difluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[1-(7-fluoro-6-methylquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;6-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;7-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;hydrochloride is CS(=O)(=O)CC1CCCN(c2ncnc3cc(F)c(F)cc23)C1.CS(=O)(=O)CC1CCCN(c2ncnc3cc(F)ccc23)C1.CS(=O)(=O)CC1CCCN(c2ncnc3ccc(F)cc23)C1.CS(=O)(=O)CC1CCCN(c2ncnc3ccccc23)C1.Cc1cc2c(N3CCCC(CNS(C)(=O)=O)C3)ncnc2cc1F.Cl.[C-]#[N+]c1cc2c(N3CCCC(CNS(C)(=O)=O)C3)ncnc2cc1F.
What is the InChIKey of 6,7-difluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[1-(7-fluoro-6-methylquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;6-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;7-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;hydrochloride?
The InChIKey is YPPSDDDYRVPNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O2S.C16H21FN4O2S.C15H17F2N3O2S.2C15H18FN3O2S.C15H19N3O2S.ClH/c1-18-15-6-12-14(7-13(15)17)19-10-20-16(12)22-5-3-4-11(9-22)8-21-25(2,23)24;1-11-6-13-15(7-14(11)17)18-10-19-16(13)21-5-3-4-12(9-21)8-20-24(2,22)23;1-23(21,22)8-10-3-2-4-20(7-10)15-11-5-12(16)13(17)6-14(11)18-9-19-15;1-22(20,21)9-11-3-2-6-19(8-11)15-13-7-12(16)4-5-14(13)17-10-18-15;1-22(20,21)9-11-3-2-6-19(8-11)15-13-5-4-12(16)7-14(13)17-10-18-15;1-21(19,20)10-12-5-4-8-18(9-12)15-13-6-2-3-7-14(13)16-11-17-15;/h6-7,10-11,21H,3-5,8-9H2,2H3;6-7,10,12,20H,3-5,8-9H2,1-2H3;5-6,9-10H,2-4,7-8H2,1H3;2*4-5,7,10-11H,2-3,6,8-9H2,1H3;2-3,6-7,11-12H,4-5,8-10H2,1H3;1H.
What are the key properties of 6,7-difluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[1-(7-fluoro-6-methylquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;6-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;7-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;hydrochloride?
6,7-difluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[1-(7-fluoro-6-methylquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;6-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;7-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;hydrochloride has a molecular weight of 2045.89 g/mol, XLogP of 12.47, 20 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[1-(7-fluoro-6-methylquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;6-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;7-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;hydrochloride is sourced from PubChem (CID 163420068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).