2-aminobutanoic acid;3-amino-2-methylpentan-2-ol;2-bromopropane;2-chloro-9-propan-2-yl-N-(pyridin-3-ylmethyl)purin-6-amine;2-chloro-N-(pyridin-3-ylmethyl)-7H-purin-6-amine;deuterium monohydride;3-(dibenzylamino)-2-methylpentan-2-ol;2,6-dichloro-7H-purine;methane;methyl 2-aminobutanoate;methyl 2-(dibenzylamino)butanoate;2-methyl-3-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]pentan-2-ol;pyridin-3-ylmethanamine;hydrochloride

C117H174BrCl5N30O9 — CID 160839379

IUPAC2-aminobutanoic acid;3-amino-2-methylpentan-2-ol;2-bromopropane;2-chloro-9-propan-2-yl-N-(pyridin-3-ylmethyl)purin-6-amine;2-chloro-N-(pyridin-3-ylmethyl)-7H-purin-6-amine;deuterium monohydride;3-(dibenzylamino)-2-methylpentan-2-ol;2,6-dichloro-7H-purine;methane;methyl 2-aminobutanoate;methyl 2-(dibenzylamino)butanoate;2-methyl-3-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]pentan-2-ol;pyridin-3-ylmethanamine;hydrochloride
SMILESC.C.C.C.CC(C)Br.CC(C)n1cnc2c(NCc3cccnc3)nc(Cl)nc21.CCC(C(=O)OC)N(Cc1ccccc1)Cc1ccccc1.CCC(N(Cc1ccccc1)Cc1ccccc1)C(C)(C)O.CCC(N)C(=O)O.CCC(N)C(=O)OC.CCC(N)C(C)(C)O.CCC(Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)C(C)(C)O.Cl.Clc1nc(Cl)c2[nH]cnc2n1.Clc1nc(NCc2cccnc2)c2[nH]cnc2n1.NCc1cccnc1.[H][2H]
InChIInChI=1S/C20H29N7O.C20H27NO.C19H23NO2.C14H15ClN6.C11H9ClN6.C6H8N2.C6H15NO.C5H2Cl2N4.C5H11NO2.C4H9NO2.C3H7Br.4CH4.ClH.H2/c1-6-15(20(4,5)28)24-19-25-17(22-11-14-8-7-9-21-10-14)16-18(26-19)27(12-23-16)13(2)3;1-4-19(20(2,3)22)21(15-17-11-7-5-8-12-17)16-18-13-9-6-10-14-18;1-3-18(19(21)22-2)20(14-16-10-6-4-7-11-16)15-17-12-8-5-9-13-17;1-9(2)21-8-18-11-12(19-14(15)20-13(11)21)17-7-10-4-3-5-16-6-10;12-11-17-9(8-10(18-11)16-6-15-8)14-5-7-2-1-3-13-4-7;7-4-6-2-1-3-8-5-6;1-4-5(7)6(2,3)8;6-3-2-4(9-1-8-2)11-5(7)10-3;1-3-4(6)5(7)8-2;1-2-3(5)4(6)7;1-3(2)4;;;;;;/h7-10,12-13,15,28H,6,11H2,1-5H3,(H2,22,24,25,26);5-14,19,22H,4,15-16H2,1-3H3;4-13,18H,3,14-15H2,1-2H3;3-6,8-9H,7H2,1-2H3,(H,17,19,20);1-4,6H,5H2,(H2,14,15,16,17,18);1-3,5H,4,7H2;5,8H,4,7H2,1-3H3;1H,(H,8,9,10,11);4H,3,6H2,1-2H3;3H,2,5H2,1H3,(H,6,7);3H,1-2H3;4*1H4;2*1H/i;;;;;;;;;;;;;;;;1+1
InChIKeyYPYZKFKWVXMMFW-YWQSAXMBSA-N
MW2403.06 g/mol
LogP23.74
Rot. Bonds36

About 2-aminobutanoic acid;3-amino-2-methylpentan-2-ol;2-bromopropane;2-chloro-9-propan-2-yl-N-(pyridin-3-ylmethyl)purin-6-amine;2-chloro-N-(pyridin-3-ylmethyl)-7H-purin-6-amine;deuterium monohydride;3-(dibenzylamino)-2-methylpentan-2-ol;2,6-dichloro-7H-purine;methane;methyl 2-aminobutanoate;methyl 2-(dibenzylamino)butanoate;2-methyl-3-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]pentan-2-ol;pyridin-3-ylmethanamine;hydrochloride

2-aminobutanoic acid;3-amino-2-methylpentan-2-ol;2-bromopropane;2-chloro-9-propan-2-yl-N-(pyridin-3-ylmethyl)purin-6-amine;2-chloro-N-(pyridin-3-ylmethyl)-7H-purin-6-amine;deuterium monohydride;3-(dibenzylamino)-2-methylpentan-2-ol;2,6-dichloro-7H-purine;methane;methyl 2-aminobutanoate;methyl 2-(dibenzylamino)butanoate;2-methyl-3-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]pentan-2-ol;pyridin-3-ylmethanamine;hydrochloride (PubChem CID 160839379) has the molecular formula C117H174BrCl5N30O9 and a molecular weight of 2403.06 g/mol. Its IUPAC name is 2-aminobutanoic acid;3-amino-2-methylpentan-2-ol;2-bromopropane;2-chloro-9-propan-2-yl-N-(pyridin-3-ylmethyl)purin-6-amine;2-chloro-N-(pyridin-3-ylmethyl)-7H-purin-6-amine;deuterium monohydride;3-(dibenzylamino)-2-methylpentan-2-ol;2,6-dichloro-7H-purine;methane;methyl 2-aminobutanoate;methyl 2-(dibenzylamino)butanoate;2-methyl-3-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]pentan-2-ol;pyridin-3-ylmethanamine;hydrochloride.

Molecular Properties

Compound Name2-aminobutanoic acid;3-amino-2-methylpentan-2-ol;2-bromopropane;2-chloro-9-propan-2-yl-N-(pyridin-3-ylmethyl)purin-6-amine;2-chloro-N-(pyridin-3-ylmethyl)-7H-purin-6-amine;deuterium monohydride;3-(dibenzylamino)-2-methylpentan-2-ol;2,6-dichloro-7H-purine;methane;methyl 2-aminobutanoate;methyl 2-(dibenzylamino)butanoate;2-methyl-3-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]pentan-2-ol;pyridin-3-ylmethanamine;hydrochloride
PubChem CID160839379
Molecular FormulaC117H174BrCl5N30O9
Molecular Weight2403.06 g/mol
Exact Mass2398.18
IUPAC Name2-aminobutanoic acid;3-amino-2-methylpentan-2-ol;2-bromopropane;2-chloro-9-propan-2-yl-N-(pyridin-3-ylmethyl)purin-6-amine;2-chloro-N-(pyridin-3-ylmethyl)-7H-purin-6-amine;deuterium monohydride;3-(dibenzylamino)-2-methylpentan-2-ol;2,6-dichloro-7H-purine;methane;methyl 2-aminobutanoate;methyl 2-(dibenzylamino)butanoate;2-methyl-3-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]pentan-2-ol;pyridin-3-ylmethanamine;hydrochloride
SMILESC.C.C.C.CC(C)Br.CC(C)n1cnc2c(NCc3cccnc3)nc(Cl)nc21.CCC(C(=O)OC)N(Cc1ccccc1)Cc1ccccc1.CCC(N(Cc1ccccc1)Cc1ccccc1)C(C)(C)O.CCC(N)C(=O)O.CCC(N)C(=O)OC.CCC(N)C(C)(C)O.CCC(Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)C(C)(C)O.Cl.Clc1nc(Cl)c2[nH]cnc2n1.Clc1nc(NCc2cccnc2)c2[nH]cnc2n1.NCc1cccnc1.[H][2H]
InChIInChI=1S/C20H29N7O.C20H27NO.C19H23NO2.C14H15ClN6.C11H9ClN6.C6H8N2.C6H15NO.C5H2Cl2N4.C5H11NO2.C4H9NO2.C3H7Br.4CH4.ClH.H2/c1-6-15(20(4,5)28)24-19-25-17(22-11-14-8-7-9-21-10-14)16-18(26-19)27(12-23-16)13(2)3;1-4-19(20(2,3)22)21(15-17-11-7-5-8-12-17)16-18-13-9-6-10-14-18;1-3-18(19(21)22-2)20(14-16-10-6-4-7-11-16)15-17-12-8-5-9-13-17;1-9(2)21-8-18-11-12(19-14(15)20-13(11)21)17-7-10-4-3-5-16-6-10;12-11-17-9(8-10(18-11)16-6-15-8)14-5-7-2-1-3-13-4-7;7-4-6-2-1-3-8-5-6;1-4-5(7)6(2,3)8;6-3-2-4(9-1-8-2)11-5(7)10-3;1-3-4(6)5(7)8-2;1-2-3(5)4(6)7;1-3(2)4;;;;;;/h7-10,12-13,15,28H,6,11H2,1-5H3,(H2,22,24,25,26);5-14,19,22H,4,15-16H2,1-3H3;4-13,18H,3,14-15H2,1-2H3;3-6,8-9H,7H2,1-2H3,(H,17,19,20);1-4,6H,5H2,(H2,14,15,16,17,18);1-3,5H,4,7H2;5,8H,4,7H2,1-3H3;1H,(H,8,9,10,11);4H,3,6H2,1-2H3;3H,2,5H2,1H3,(H,6,7);3H,1-2H3;4*1H4;2*1H/i;;;;;;;;;;;;;;;;1+1
InChIKeyYPYZKFKWVXMMFW-YWQSAXMBSA-N
XLogP23.74
TPSA556.95 Ų
H-Bond Donors14
H-Bond Acceptors36
Rotatable Bonds36
Heavy Atoms162
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002403.06
LogP ≤ 523.74
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze 2-aminobutanoic acid;3-amino-2-methylpentan-2-ol;2-bromopropane;2-chloro-9-propan-2-yl-N-(pyridin-3-ylmethyl)purin-6-amine;2-chloro-N-(pyridin-3-ylmethyl)-7H-purin-6-amine;deuterium monohydride;3-(dibenzylamino)-2-methylpentan-2-ol;2,6-dichloro-7H-purine;methane;methyl 2-aminobutanoate;methyl 2-(dibenzylamino)butanoate;2-methyl-3-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]pentan-2-ol;pyridin-3-ylmethanamine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-aminobutanoic acid;3-amino-2-methylpentan-2-ol;2-bromopropane;2-chloro-9-propan-2-yl-N-(pyridin-3-ylmethyl)purin-6-amine;2-chloro-N-(pyridin-3-ylmethyl)-7H-purin-6-amine;deuterium monohydride;3-(dibenzylamino)-2-methylpentan-2-ol;2,6-dichloro-7H-purine;methane;methyl 2-aminobutanoate;methyl 2-(dibenzylamino)butanoate;2-methyl-3-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]pentan-2-ol;pyridin-3-ylmethanamine;hydrochloride?
The IUPAC name of 2-aminobutanoic acid;3-amino-2-methylpentan-2-ol;2-bromopropane;2-chloro-9-propan-2-yl-N-(pyridin-3-ylmethyl)purin-6-amine;2-chloro-N-(pyridin-3-ylmethyl)-7H-purin-6-amine;deuterium monohydride;3-(dibenzylamino)-2-methylpentan-2-ol;2,6-dichloro-7H-purine;methane;methyl 2-aminobutanoate;methyl 2-(dibenzylamino)butanoate;2-methyl-3-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]pentan-2-ol;pyridin-3-ylmethanamine;hydrochloride (CID 160839379) is 2-aminobutanoic acid;3-amino-2-methylpentan-2-ol;2-bromopropane;2-chloro-9-propan-2-yl-N-(pyridin-3-ylmethyl)purin-6-amine;2-chloro-N-(pyridin-3-ylmethyl)-7H-purin-6-amine;deuterium monohydride;3-(dibenzylamino)-2-methylpentan-2-ol;2,6-dichloro-7H-purine;methane;methyl 2-aminobutanoate;methyl 2-(dibenzylamino)butanoate;2-methyl-3-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]pentan-2-ol;pyridin-3-ylmethanamine;hydrochloride.
What is the SMILES notation for 2-aminobutanoic acid;3-amino-2-methylpentan-2-ol;2-bromopropane;2-chloro-9-propan-2-yl-N-(pyridin-3-ylmethyl)purin-6-amine;2-chloro-N-(pyridin-3-ylmethyl)-7H-purin-6-amine;deuterium monohydride;3-(dibenzylamino)-2-methylpentan-2-ol;2,6-dichloro-7H-purine;methane;methyl 2-aminobutanoate;methyl 2-(dibenzylamino)butanoate;2-methyl-3-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]pentan-2-ol;pyridin-3-ylmethanamine;hydrochloride?
The canonical SMILES for 2-aminobutanoic acid;3-amino-2-methylpentan-2-ol;2-bromopropane;2-chloro-9-propan-2-yl-N-(pyridin-3-ylmethyl)purin-6-amine;2-chloro-N-(pyridin-3-ylmethyl)-7H-purin-6-amine;deuterium monohydride;3-(dibenzylamino)-2-methylpentan-2-ol;2,6-dichloro-7H-purine;methane;methyl 2-aminobutanoate;methyl 2-(dibenzylamino)butanoate;2-methyl-3-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]pentan-2-ol;pyridin-3-ylmethanamine;hydrochloride is C.C.C.C.CC(C)Br.CC(C)n1cnc2c(NCc3cccnc3)nc(Cl)nc21.CCC(C(=O)OC)N(Cc1ccccc1)Cc1ccccc1.CCC(N(Cc1ccccc1)Cc1ccccc1)C(C)(C)O.CCC(N)C(=O)O.CCC(N)C(=O)OC.CCC(N)C(C)(C)O.CCC(Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)C(C)(C)O.Cl.Clc1nc(Cl)c2[nH]cnc2n1.Clc1nc(NCc2cccnc2)c2[nH]cnc2n1.NCc1cccnc1.[H][2H].
What is the InChIKey of 2-aminobutanoic acid;3-amino-2-methylpentan-2-ol;2-bromopropane;2-chloro-9-propan-2-yl-N-(pyridin-3-ylmethyl)purin-6-amine;2-chloro-N-(pyridin-3-ylmethyl)-7H-purin-6-amine;deuterium monohydride;3-(dibenzylamino)-2-methylpentan-2-ol;2,6-dichloro-7H-purine;methane;methyl 2-aminobutanoate;methyl 2-(dibenzylamino)butanoate;2-methyl-3-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]pentan-2-ol;pyridin-3-ylmethanamine;hydrochloride?
The InChIKey is YPYZKFKWVXMMFW-YWQSAXMBSA-N. The full InChI is InChI=1S/C20H29N7O.C20H27NO.C19H23NO2.C14H15ClN6.C11H9ClN6.C6H8N2.C6H15NO.C5H2Cl2N4.C5H11NO2.C4H9NO2.C3H7Br.4CH4.ClH.H2/c1-6-15(20(4,5)28)24-19-25-17(22-11-14-8-7-9-21-10-14)16-18(26-19)27(12-23-16)13(2)3;1-4-19(20(2,3)22)21(15-17-11-7-5-8-12-17)16-18-13-9-6-10-14-18;1-3-18(19(21)22-2)20(14-16-10-6-4-7-11-16)15-17-12-8-5-9-13-17;1-9(2)21-8-18-11-12(19-14(15)20-13(11)21)17-7-10-4-3-5-16-6-10;12-11-17-9(8-10(18-11)16-6-15-8)14-5-7-2-1-3-13-4-7;7-4-6-2-1-3-8-5-6;1-4-5(7)6(2,3)8;6-3-2-4(9-1-8-2)11-5(7)10-3;1-3-4(6)5(7)8-2;1-2-3(5)4(6)7;1-3(2)4;;;;;;/h7-10,12-13,15,28H,6,11H2,1-5H3,(H2,22,24,25,26);5-14,19,22H,4,15-16H2,1-3H3;4-13,18H,3,14-15H2,1-2H3;3-6,8-9H,7H2,1-2H3,(H,17,19,20);1-4,6H,5H2,(H2,14,15,16,17,18);1-3,5H,4,7H2;5,8H,4,7H2,1-3H3;1H,(H,8,9,10,11);4H,3,6H2,1-2H3;3H,2,5H2,1H3,(H,6,7);3H,1-2H3;4*1H4;2*1H/i;;;;;;;;;;;;;;;;1+1.
What are the key properties of 2-aminobutanoic acid;3-amino-2-methylpentan-2-ol;2-bromopropane;2-chloro-9-propan-2-yl-N-(pyridin-3-ylmethyl)purin-6-amine;2-chloro-N-(pyridin-3-ylmethyl)-7H-purin-6-amine;deuterium monohydride;3-(dibenzylamino)-2-methylpentan-2-ol;2,6-dichloro-7H-purine;methane;methyl 2-aminobutanoate;methyl 2-(dibenzylamino)butanoate;2-methyl-3-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]pentan-2-ol;pyridin-3-ylmethanamine;hydrochloride?
2-aminobutanoic acid;3-amino-2-methylpentan-2-ol;2-bromopropane;2-chloro-9-propan-2-yl-N-(pyridin-3-ylmethyl)purin-6-amine;2-chloro-N-(pyridin-3-ylmethyl)-7H-purin-6-amine;deuterium monohydride;3-(dibenzylamino)-2-methylpentan-2-ol;2,6-dichloro-7H-purine;methane;methyl 2-aminobutanoate;methyl 2-(dibenzylamino)butanoate;2-methyl-3-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]pentan-2-ol;pyridin-3-ylmethanamine;hydrochloride has a molecular weight of 2403.06 g/mol, XLogP of 23.74, 36 rotatable bonds, 14 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobutanoic acid;3-amino-2-methylpentan-2-ol;2-bromopropane;2-chloro-9-propan-2-yl-N-(pyridin-3-ylmethyl)purin-6-amine;2-chloro-N-(pyridin-3-ylmethyl)-7H-purin-6-amine;deuterium monohydride;3-(dibenzylamino)-2-methylpentan-2-ol;2,6-dichloro-7H-purine;methane;methyl 2-aminobutanoate;methyl 2-(dibenzylamino)butanoate;2-methyl-3-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]pentan-2-ol;pyridin-3-ylmethanamine;hydrochloride is sourced from PubChem (CID 160839379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).