benzenesulfinate;4-tert-butyl-N-piperidin-3-ylthieno[2,3-d]pyrimidine-6-carboxamide;1-(2-tert-butyl-7-propan-2-ylpurin-6-yl)pyrrolidin-3-amine;2-tert-butylpyrido[1,2-a]pyrimidin-5-ium-3-amine;2-[(2-tert-butylpyrido[1,2-a]pyrimidin-5-ium-3-yl)amino]-N-methylbenzamide;1-(2-tert-butylpyrido[1,2-a]pyrimidin-5-ium-3-yl)butan-2-one;(4-tert-butylquinolin-7-yl)methanamine

C100H131N21O5S2+2 — CID 158728520

IUPACbenzenesulfinate;4-tert-butyl-N-piperidin-3-ylthieno[2,3-d]pyrimidine-6-carboxamide;1-(2-tert-butyl-7-propan-2-ylpurin-6-yl)pyrrolidin-3-amine;2-tert-butylpyrido[1,2-a]pyrimidin-5-ium-3-amine;2-[(2-tert-butylpyrido[1,2-a]pyrimidin-5-ium-3-yl)amino]-N-methylbenzamide;1-(2-tert-butylpyrido[1,2-a]pyrimidin-5-ium-3-yl)butan-2-one;(4-tert-butylquinolin-7-yl)methanamine
SMILESCC(C)(C)c1ccnc2cc(CN)ccc12.CC(C)(C)c1nc2cccc[n+]2cc1N.CC(C)(C)c1ncnc2sc(C(=O)NC3CCCNC3)cc12.CC(C)n1cnc2nc(C(C)(C)C)nc(N3CCC(N)C3)c21.CCC(=O)Cc1c[n+]2ccccc2nc1C(C)(C)C.CNC(=O)c1ccccc1Nc1c[n+]2ccccc2nc1C(C)(C)C.O=S([O-])c1ccccc1
InChIInChI=1S/C20H22N4O.C16H26N6.C16H22N4OS.C16H21N2O.C14H18N2.C12H16N3.C6H6O2S/c1-20(2,3)18-16(13-24-12-8-7-11-17(24)23-18)22-15-10-6-5-9-14(15)19(25)21-4;1-10(2)22-9-18-13-12(22)14(21-7-6-11(17)8-21)20-15(19-13)16(3,4)5;1-16(2,3)13-11-7-12(22-15(11)19-9-18-13)14(21)20-10-5-4-6-17-8-10;1-5-13(19)10-12-11-18-9-7-6-8-14(18)17-15(12)16(2,3)4;1-14(2,3)12-6-7-16-13-8-10(9-15)4-5-11(12)13;1-12(2,3)11-9(13)8-15-7-5-4-6-10(15)14-11;7-9(8)6-4-2-1-3-5-6/h5-13H,1-4H3,(H-,21,22,25);9-11H,6-8,17H2,1-5H3;7,9-10,17H,4-6,8H2,1-3H3,(H,20,21);6-9,11H,5,10H2,1-4H3;4-8H,9,15H2,1-3H3;4-8H,13H2,1-3H3;1-5H,(H,7,8)/q;;;+1;;+1;
InChIKeyBEWPZGGJIAZFGY-UHFFFAOYSA-N
MW1771.42 g/mol
LogP16.19
Rot. Bonds12

About benzenesulfinate;4-tert-butyl-N-piperidin-3-ylthieno[2,3-d]pyrimidine-6-carboxamide;1-(2-tert-butyl-7-propan-2-ylpurin-6-yl)pyrrolidin-3-amine;2-tert-butylpyrido[1,2-a]pyrimidin-5-ium-3-amine;2-[(2-tert-butylpyrido[1,2-a]pyrimidin-5-ium-3-yl)amino]-N-methylbenzamide;1-(2-tert-butylpyrido[1,2-a]pyrimidin-5-ium-3-yl)butan-2-one;(4-tert-butylquinolin-7-yl)methanamine

benzenesulfinate;4-tert-butyl-N-piperidin-3-ylthieno[2,3-d]pyrimidine-6-carboxamide;1-(2-tert-butyl-7-propan-2-ylpurin-6-yl)pyrrolidin-3-amine;2-tert-butylpyrido[1,2-a]pyrimidin-5-ium-3-amine;2-[(2-tert-butylpyrido[1,2-a]pyrimidin-5-ium-3-yl)amino]-N-methylbenzamide;1-(2-tert-butylpyrido[1,2-a]pyrimidin-5-ium-3-yl)butan-2-one;(4-tert-butylquinolin-7-yl)methanamine (PubChem CID 158728520) has the molecular formula C100H131N21O5S2+2 and a molecular weight of 1771.42 g/mol. Its IUPAC name is benzenesulfinate;4-tert-butyl-N-piperidin-3-ylthieno[2,3-d]pyrimidine-6-carboxamide;1-(2-tert-butyl-7-propan-2-ylpurin-6-yl)pyrrolidin-3-amine;2-tert-butylpyrido[1,2-a]pyrimidin-5-ium-3-amine;2-[(2-tert-butylpyrido[1,2-a]pyrimidin-5-ium-3-yl)amino]-N-methylbenzamide;1-(2-tert-butylpyrido[1,2-a]pyrimidin-5-ium-3-yl)butan-2-one;(4-tert-butylquinolin-7-yl)methanamine.

Molecular Properties

Compound Namebenzenesulfinate;4-tert-butyl-N-piperidin-3-ylthieno[2,3-d]pyrimidine-6-carboxamide;1-(2-tert-butyl-7-propan-2-ylpurin-6-yl)pyrrolidin-3-amine;2-tert-butylpyrido[1,2-a]pyrimidin-5-ium-3-amine;2-[(2-tert-butylpyrido[1,2-a]pyrimidin-5-ium-3-yl)amino]-N-methylbenzamide;1-(2-tert-butylpyrido[1,2-a]pyrimidin-5-ium-3-yl)butan-2-one;(4-tert-butylquinolin-7-yl)methanamine
PubChem CID158728520
Molecular FormulaC100H131N21O5S2+2
Molecular Weight1771.42 g/mol
Exact Mass1770.01
IUPAC Namebenzenesulfinate;4-tert-butyl-N-piperidin-3-ylthieno[2,3-d]pyrimidine-6-carboxamide;1-(2-tert-butyl-7-propan-2-ylpurin-6-yl)pyrrolidin-3-amine;2-tert-butylpyrido[1,2-a]pyrimidin-5-ium-3-amine;2-[(2-tert-butylpyrido[1,2-a]pyrimidin-5-ium-3-yl)amino]-N-methylbenzamide;1-(2-tert-butylpyrido[1,2-a]pyrimidin-5-ium-3-yl)butan-2-one;(4-tert-butylquinolin-7-yl)methanamine
SMILESCC(C)(C)c1ccnc2cc(CN)ccc12.CC(C)(C)c1nc2cccc[n+]2cc1N.CC(C)(C)c1ncnc2sc(C(=O)NC3CCCNC3)cc12.CC(C)n1cnc2nc(C(C)(C)C)nc(N3CCC(N)C3)c21.CCC(=O)Cc1c[n+]2ccccc2nc1C(C)(C)C.CNC(=O)c1ccccc1Nc1c[n+]2ccccc2nc1C(C)(C)C.O=S([O-])c1ccccc1
InChIInChI=1S/C20H22N4O.C16H26N6.C16H22N4OS.C16H21N2O.C14H18N2.C12H16N3.C6H6O2S/c1-20(2,3)18-16(13-24-12-8-7-11-17(24)23-18)22-15-10-6-5-9-14(15)19(25)21-4;1-10(2)22-9-18-13-12(22)14(21-7-6-11(17)8-21)20-15(19-13)16(3,4)5;1-16(2,3)13-11-7-12(22-15(11)19-9-18-13)14(21)20-10-5-4-6-17-8-10;1-5-13(19)10-12-11-18-9-7-6-8-14(18)17-15(12)16(2,3)4;1-14(2,3)12-6-7-16-13-8-10(9-15)4-5-11(12)13;1-12(2,3)11-9(13)8-15-7-5-4-6-10(15)14-11;7-9(8)6-4-2-1-3-5-6/h5-13H,1-4H3,(H-,21,22,25);9-11H,6-8,17H2,1-5H3;7,9-10,17H,4-6,8H2,1-3H3,(H,20,21);6-9,11H,5,10H2,1-4H3;4-8H,9,15H2,1-3H3;4-8H,13H2,1-3H3;1-5H,(H,7,8)/q;;;+1;;+1;
InChIKeyBEWPZGGJIAZFGY-UHFFFAOYSA-N
XLogP16.19
TPSA354.00 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds12
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001771.42
LogP ≤ 516.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze benzenesulfinate;4-tert-butyl-N-piperidin-3-ylthieno[2,3-d]pyrimidine-6-carboxamide;1-(2-tert-butyl-7-propan-2-ylpurin-6-yl)pyrrolidin-3-amine;2-tert-butylpyrido[1,2-a]pyrimidin-5-ium-3-amine;2-[(2-tert-butylpyrido[1,2-a]pyrimidin-5-ium-3-yl)amino]-N-methylbenzamide;1-(2-tert-butylpyrido[1,2-a]pyrimidin-5-ium-3-yl)butan-2-one;(4-tert-butylquinolin-7-yl)methanamine with MolForge

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Related Compounds

N-[5-[[2-[(3S)-5-(4-butylphenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]pentyl]-2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)benzimidazole-5-carboxamide;ethane;molecular hydrogen
CID 142535888
methane;7-methyl-3-[6-methyl-3-(1,3-thiazol-5-ylmethylamino)imidazo[1,2-a]pyridin-2-yl]-3,4-dihydro-1H-quinolin-2-one;7-methyl-3-[6-methyl-3-(thiophen-2-ylmethylamino)imidazo[1,2-a]pyridin-2-yl]-3,4-dihydro-1H-quinolin-2-one
CID 157989088
4-tert-butyl-N-piperidin-3-ylthieno[2,3-d]pyrimidine-6-carboxamide;1-(2-tert-butyl-7-propan-2-ylpurin-6-yl)pyrrolidin-3-amine;(4-tert-butylquinolin-7-yl)methanamine;2-[(3-tert-butylquinoxalin-2-yl)amino]-N-methylbenzamide;N-(3-tert-butylquinoxalin-2-yl)benzenesulfonamide;1-(3-tert-butylquinoxalin-2-yl)butan-2-one
CID 158066226
8-(2-methoxypyrimidin-5-yl)-2-(3-methylphenyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-2-phenyl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one;2-phenyl-8-(5,6,7,8-tetrahydroquinolin-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one
CID 158565499
1-(6-tert-butylnaphthalen-2-yl)-4-(diethylamino)butan-1-one;4-tert-butyl-N-piperidin-3-ylthieno[2,3-d]pyrimidine-6-carboxamide;1-(2-tert-butyl-7-propan-2-ylpurin-6-yl)pyrrolidin-3-amine;(4-tert-butylquinolin-7-yl)methanamine;2-[(3-tert-butylquinoxalin-2-yl)amino]-N-methylbenzamide;N-(3-tert-butylquinoxalin-2-yl)benzenesulfonamide;1-(3-tert-butylquinoxalin-2-yl)butan-2-one
CID 159096340
1-(6-tert-butylnaphthalen-2-yl)-4-(diethylamino)butan-1-one;4-tert-butyl-N-piperidin-3-ylthieno[2,3-d]pyrimidine-6-carboxamide;1-(2-tert-butyl-7-propan-2-ylpurin-6-yl)pyrrolidin-3-amine;(4-tert-butylquinolin-7-yl)methanamine;2-[(3-tert-butylquinoxalin-2-yl)amino]-N-methylbenzamide;N-(3-tert-butylquinoxalin-2-yl)benzenesulfonamide;1-(3-tert-butylquinoxalin-2-yl)butan-2-one;7-tert-butylspiro[1,4-dihydro-1,4-benzodiazepine-3,1'-cyclopropane]-2,5-dione;6-tert-butyl-1,2,3,4-tetrahydroquinoline
CID 159593535
4-[[5-(4-Methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-13,1'-cyclohexane]-10-one;bis(4-methylsulfanylspiro[8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-13,1'-cyclohexane]-10-one)
CID 159700631
N-[[4-(benzenesulfonyl)phenyl]methyl]-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;N-[[4-[(5-pyrrolidin-1-yl-3-pyridinyl)sulfonyl]phenyl]methyl]imidazo[1,2-a]pyridine-6-carboxamide
CID 159839180
5-[2-(4-acetylphenyl)ethyl]-2-amino-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;7-[[(5-acetylthiophen-2-yl)-methylamino]methyl]-3H-quinazolin-4-one;1-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]ethanone;1-[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]phenyl]ethanone;molecular hydrogen
CID 160352152
4-[[5-(4-Methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-13,1'-cyclohexane]-10-one;4-methylsulfanylspiro[8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-13,1'-cyclohexane]-10-one;4-methylsulfonylspiro[8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-13,1'-cyclohexane]-10-one
CID 160385240
[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-(1H-indol-4-yl)methanone;[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone;1-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2-thiophen-3-ylethanone
CID 160662133
7-methyl-3-[6-methyl-3-(1,3-thiazol-5-ylmethylamino)imidazo[1,2-a]pyridin-2-yl]-3,4-dihydro-1H-quinolin-2-one;7-methyl-3-[6-methyl-3-(thiophen-2-ylmethylamino)imidazo[1,2-a]pyridin-2-yl]-3,4-dihydro-1H-quinolin-2-one
CID 160843839

Frequently Asked Questions

What is the IUPAC name of benzenesulfinate;4-tert-butyl-N-piperidin-3-ylthieno[2,3-d]pyrimidine-6-carboxamide;1-(2-tert-butyl-7-propan-2-ylpurin-6-yl)pyrrolidin-3-amine;2-tert-butylpyrido[1,2-a]pyrimidin-5-ium-3-amine;2-[(2-tert-butylpyrido[1,2-a]pyrimidin-5-ium-3-yl)amino]-N-methylbenzamide;1-(2-tert-butylpyrido[1,2-a]pyrimidin-5-ium-3-yl)butan-2-one;(4-tert-butylquinolin-7-yl)methanamine?
The IUPAC name of benzenesulfinate;4-tert-butyl-N-piperidin-3-ylthieno[2,3-d]pyrimidine-6-carboxamide;1-(2-tert-butyl-7-propan-2-ylpurin-6-yl)pyrrolidin-3-amine;2-tert-butylpyrido[1,2-a]pyrimidin-5-ium-3-amine;2-[(2-tert-butylpyrido[1,2-a]pyrimidin-5-ium-3-yl)amino]-N-methylbenzamide;1-(2-tert-butylpyrido[1,2-a]pyrimidin-5-ium-3-yl)butan-2-one;(4-tert-butylquinolin-7-yl)methanamine (CID 158728520) is benzenesulfinate;4-tert-butyl-N-piperidin-3-ylthieno[2,3-d]pyrimidine-6-carboxamide;1-(2-tert-butyl-7-propan-2-ylpurin-6-yl)pyrrolidin-3-amine;2-tert-butylpyrido[1,2-a]pyrimidin-5-ium-3-amine;2-[(2-tert-butylpyrido[1,2-a]pyrimidin-5-ium-3-yl)amino]-N-methylbenzamide;1-(2-tert-butylpyrido[1,2-a]pyrimidin-5-ium-3-yl)butan-2-one;(4-tert-butylquinolin-7-yl)methanamine.
What is the SMILES notation for benzenesulfinate;4-tert-butyl-N-piperidin-3-ylthieno[2,3-d]pyrimidine-6-carboxamide;1-(2-tert-butyl-7-propan-2-ylpurin-6-yl)pyrrolidin-3-amine;2-tert-butylpyrido[1,2-a]pyrimidin-5-ium-3-amine;2-[(2-tert-butylpyrido[1,2-a]pyrimidin-5-ium-3-yl)amino]-N-methylbenzamide;1-(2-tert-butylpyrido[1,2-a]pyrimidin-5-ium-3-yl)butan-2-one;(4-tert-butylquinolin-7-yl)methanamine?
The canonical SMILES for benzenesulfinate;4-tert-butyl-N-piperidin-3-ylthieno[2,3-d]pyrimidine-6-carboxamide;1-(2-tert-butyl-7-propan-2-ylpurin-6-yl)pyrrolidin-3-amine;2-tert-butylpyrido[1,2-a]pyrimidin-5-ium-3-amine;2-[(2-tert-butylpyrido[1,2-a]pyrimidin-5-ium-3-yl)amino]-N-methylbenzamide;1-(2-tert-butylpyrido[1,2-a]pyrimidin-5-ium-3-yl)butan-2-one;(4-tert-butylquinolin-7-yl)methanamine is CC(C)(C)c1ccnc2cc(CN)ccc12.CC(C)(C)c1nc2cccc[n+]2cc1N.CC(C)(C)c1ncnc2sc(C(=O)NC3CCCNC3)cc12.CC(C)n1cnc2nc(C(C)(C)C)nc(N3CCC(N)C3)c21.CCC(=O)Cc1c[n+]2ccccc2nc1C(C)(C)C.CNC(=O)c1ccccc1Nc1c[n+]2ccccc2nc1C(C)(C)C.O=S([O-])c1ccccc1.
What is the InChIKey of benzenesulfinate;4-tert-butyl-N-piperidin-3-ylthieno[2,3-d]pyrimidine-6-carboxamide;1-(2-tert-butyl-7-propan-2-ylpurin-6-yl)pyrrolidin-3-amine;2-tert-butylpyrido[1,2-a]pyrimidin-5-ium-3-amine;2-[(2-tert-butylpyrido[1,2-a]pyrimidin-5-ium-3-yl)amino]-N-methylbenzamide;1-(2-tert-butylpyrido[1,2-a]pyrimidin-5-ium-3-yl)butan-2-one;(4-tert-butylquinolin-7-yl)methanamine?
The InChIKey is BEWPZGGJIAZFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O.C16H26N6.C16H22N4OS.C16H21N2O.C14H18N2.C12H16N3.C6H6O2S/c1-20(2,3)18-16(13-24-12-8-7-11-17(24)23-18)22-15-10-6-5-9-14(15)19(25)21-4;1-10(2)22-9-18-13-12(22)14(21-7-6-11(17)8-21)20-15(19-13)16(3,4)5;1-16(2,3)13-11-7-12(22-15(11)19-9-18-13)14(21)20-10-5-4-6-17-8-10;1-5-13(19)10-12-11-18-9-7-6-8-14(18)17-15(12)16(2,3)4;1-14(2,3)12-6-7-16-13-8-10(9-15)4-5-11(12)13;1-12(2,3)11-9(13)8-15-7-5-4-6-10(15)14-11;7-9(8)6-4-2-1-3-5-6/h5-13H,1-4H3,(H-,21,22,25);9-11H,6-8,17H2,1-5H3;7,9-10,17H,4-6,8H2,1-3H3,(H,20,21);6-9,11H,5,10H2,1-4H3;4-8H,9,15H2,1-3H3;4-8H,13H2,1-3H3;1-5H,(H,7,8)/q;;;+1;;+1;.
What are the key properties of benzenesulfinate;4-tert-butyl-N-piperidin-3-ylthieno[2,3-d]pyrimidine-6-carboxamide;1-(2-tert-butyl-7-propan-2-ylpurin-6-yl)pyrrolidin-3-amine;2-tert-butylpyrido[1,2-a]pyrimidin-5-ium-3-amine;2-[(2-tert-butylpyrido[1,2-a]pyrimidin-5-ium-3-yl)amino]-N-methylbenzamide;1-(2-tert-butylpyrido[1,2-a]pyrimidin-5-ium-3-yl)butan-2-one;(4-tert-butylquinolin-7-yl)methanamine?
benzenesulfinate;4-tert-butyl-N-piperidin-3-ylthieno[2,3-d]pyrimidine-6-carboxamide;1-(2-tert-butyl-7-propan-2-ylpurin-6-yl)pyrrolidin-3-amine;2-tert-butylpyrido[1,2-a]pyrimidin-5-ium-3-amine;2-[(2-tert-butylpyrido[1,2-a]pyrimidin-5-ium-3-yl)amino]-N-methylbenzamide;1-(2-tert-butylpyrido[1,2-a]pyrimidin-5-ium-3-yl)butan-2-one;(4-tert-butylquinolin-7-yl)methanamine has a molecular weight of 1771.42 g/mol, XLogP of 16.19, 12 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfinate;4-tert-butyl-N-piperidin-3-ylthieno[2,3-d]pyrimidine-6-carboxamide;1-(2-tert-butyl-7-propan-2-ylpurin-6-yl)pyrrolidin-3-amine;2-tert-butylpyrido[1,2-a]pyrimidin-5-ium-3-amine;2-[(2-tert-butylpyrido[1,2-a]pyrimidin-5-ium-3-yl)amino]-N-methylbenzamide;1-(2-tert-butylpyrido[1,2-a]pyrimidin-5-ium-3-yl)butan-2-one;(4-tert-butylquinolin-7-yl)methanamine is sourced from PubChem (CID 158728520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).