tert-butyl N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]carbamate;[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methanamine;N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;methane;methanesulfonyl chloride;hydrochloride

C51H73Cl2F3N12O6S2 — CID 158804492

IUPACtert-butyl N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]carbamate;[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methanamine;N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;methane;methanesulfonyl chloride;hydrochloride
SMILESC.C.CC(C)(C)OC(=O)NCC1CCCN(c2ncnc3ccc(F)cc23)C1.CS(=O)(=O)Cl.CS(=O)(=O)NCC1CCCN(c2ncnc3ccc(F)cc23)C1.Cl.NCC1CCCN(c2ncnc3ccc(F)cc23)C1
InChIInChI=1S/C19H25FN4O2.C15H19FN4O2S.C14H17FN4.CH3ClO2S.2CH4.ClH/c1-19(2,3)26-18(25)21-10-13-5-4-8-24(11-13)17-15-9-14(20)6-7-16(15)22-12-23-17;1-23(21,22)19-8-11-3-2-6-20(9-11)15-13-7-12(16)4-5-14(13)17-10-18-15;15-11-3-4-13-12(6-11)14(18-9-17-13)19-5-1-2-10(7-16)8-19;1-5(2,3)4;;;/h6-7,9,12-13H,4-5,8,10-11H2,1-3H3,(H,21,25);4-5,7,10-11,19H,2-3,6,8-9H2,1H3;3-4,6,9-10H,1-2,5,7-8,16H2;1H3;2*1H4;1H
InChIKeyXISLXIGPLIUDGN-UHFFFAOYSA-N
MW1142.26 g/mol
LogP8.87
Rot. Bonds9

About tert-butyl N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]carbamate;[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methanamine;N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;methane;methanesulfonyl chloride;hydrochloride

tert-butyl N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]carbamate;[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methanamine;N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;methane;methanesulfonyl chloride;hydrochloride (PubChem CID 158804492) has the molecular formula C51H73Cl2F3N12O6S2 and a molecular weight of 1142.26 g/mol. Its IUPAC name is tert-butyl N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]carbamate;[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methanamine;N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;methane;methanesulfonyl chloride;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]carbamate;[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methanamine;N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;methane;methanesulfonyl chloride;hydrochloride
PubChem CID158804492
Molecular FormulaC51H73Cl2F3N12O6S2
Molecular Weight1142.26 g/mol
Exact Mass1140.45
IUPAC Nametert-butyl N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]carbamate;[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methanamine;N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;methane;methanesulfonyl chloride;hydrochloride
SMILESC.C.CC(C)(C)OC(=O)NCC1CCCN(c2ncnc3ccc(F)cc23)C1.CS(=O)(=O)Cl.CS(=O)(=O)NCC1CCCN(c2ncnc3ccc(F)cc23)C1.Cl.NCC1CCCN(c2ncnc3ccc(F)cc23)C1
InChIInChI=1S/C19H25FN4O2.C15H19FN4O2S.C14H17FN4.CH3ClO2S.2CH4.ClH/c1-19(2,3)26-18(25)21-10-13-5-4-8-24(11-13)17-15-9-14(20)6-7-16(15)22-12-23-17;1-23(21,22)19-8-11-3-2-6-20(9-11)15-13-7-12(16)4-5-14(13)17-10-18-15;15-11-3-4-13-12(6-11)14(18-9-17-13)19-5-1-2-10(7-16)8-19;1-5(2,3)4;;;/h6-7,9,12-13H,4-5,8,10-11H2,1-3H3,(H,21,25);4-5,7,10-11,19H,2-3,6,8-9H2,1H3;3-4,6,9-10H,1-2,5,7-8,16H2;1H3;2*1H4;1H
InChIKeyXISLXIGPLIUDGN-UHFFFAOYSA-N
XLogP8.87
TPSA231.72 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001142.26
LogP ≤ 58.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze tert-butyl N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]carbamate;[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methanamine;N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;methane;methanesulfonyl chloride;hydrochloride with MolForge

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Related Compounds

N-[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methanesulfonamide
CID 142582682
2-[4-[(3S)-3-(aminomethyl)piperidin-1-yl]-7-methylquinazolin-2-yl]phenol;tert-butyl N-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate
CID 158402880
tert-butyl N-[[1-(5-chloropyrimidin-2-yl)piperidin-3-yl]methyl]carbamate
CID 71632288
tert-butyl N-[(1-furo[3,2-c]pyridin-4-ylpiperidin-3-yl)methyl]carbamate
CID 84595915
tert-butyl N-[(1-pyridin-4-ylpiperidin-3-yl)methyl]carbamate
CID 66805430
N-[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]-N-methylcyclobutanecarboxamide
CID 166606135
N-[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]-N-methylcyclopropanecarboxamide
CID 166603435
tert-butyl N-methyl-N-[[1-(6-methylquinazolin-4-yl)piperidin-3-yl]methyl]carbamate
CID 133300739
tert-butyl N-[[(3S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]carbamate
CID 97007693
4-chloro-N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide
CID 139577516
4-methyl-N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide
CID 142582643
N-[[3-fluoro-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-hydroxypiperidin-3-yl]methyl]methanesulfonamide;N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide;N-[[1-(6-fluoro-7-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[1-(6-fluoroquinazolin-4-yl)pyrrolidin-3-yl]methyl]methanesulfonamide
CID 162171540

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]carbamate;[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methanamine;N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;methane;methanesulfonyl chloride;hydrochloride?
The IUPAC name of tert-butyl N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]carbamate;[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methanamine;N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;methane;methanesulfonyl chloride;hydrochloride (CID 158804492) is tert-butyl N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]carbamate;[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methanamine;N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;methane;methanesulfonyl chloride;hydrochloride.
What is the SMILES notation for tert-butyl N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]carbamate;[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methanamine;N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;methane;methanesulfonyl chloride;hydrochloride?
The canonical SMILES for tert-butyl N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]carbamate;[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methanamine;N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;methane;methanesulfonyl chloride;hydrochloride is C.C.CC(C)(C)OC(=O)NCC1CCCN(c2ncnc3ccc(F)cc23)C1.CS(=O)(=O)Cl.CS(=O)(=O)NCC1CCCN(c2ncnc3ccc(F)cc23)C1.Cl.NCC1CCCN(c2ncnc3ccc(F)cc23)C1.
What is the InChIKey of tert-butyl N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]carbamate;[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methanamine;N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;methane;methanesulfonyl chloride;hydrochloride?
The InChIKey is XISLXIGPLIUDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O2.C15H19FN4O2S.C14H17FN4.CH3ClO2S.2CH4.ClH/c1-19(2,3)26-18(25)21-10-13-5-4-8-24(11-13)17-15-9-14(20)6-7-16(15)22-12-23-17;1-23(21,22)19-8-11-3-2-6-20(9-11)15-13-7-12(16)4-5-14(13)17-10-18-15;15-11-3-4-13-12(6-11)14(18-9-17-13)19-5-1-2-10(7-16)8-19;1-5(2,3)4;;;/h6-7,9,12-13H,4-5,8,10-11H2,1-3H3,(H,21,25);4-5,7,10-11,19H,2-3,6,8-9H2,1H3;3-4,6,9-10H,1-2,5,7-8,16H2;1H3;2*1H4;1H.
What are the key properties of tert-butyl N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]carbamate;[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methanamine;N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;methane;methanesulfonyl chloride;hydrochloride?
tert-butyl N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]carbamate;[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methanamine;N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;methane;methanesulfonyl chloride;hydrochloride has a molecular weight of 1142.26 g/mol, XLogP of 8.87, 9 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]carbamate;[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methanamine;N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;methane;methanesulfonyl chloride;hydrochloride is sourced from PubChem (CID 158804492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).