1-[4-(2-aminoacetyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]ethanone;2-[1-(4-chlorophenyl)-2-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]imidazol-4-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoic acid;hydrochloride

C113H113Cl2N35O10 — CID 161074129

IUPAC1-[4-(2-aminoacetyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]ethanone;2-[1-(4-chlorophenyl)-2-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]imidazol-4-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoic acid;hydrochloride
SMILESCl.NCC(=O)C1=CCN(C(=O)Cc2nnc(-c3cnc(NC4Cc5ccccc5C4)nc3)o2)CC1.O=C(CO)N1CCC(c2nn(CC(=O)N3CCc4n[nH]nc4C3)cc2-c2cnc(NC3Cc4ccccc4C3)nc2)CC1.O=C(Cc1cn(-c2ccc(Cl)cc2)c(-c2cnc(NC3Cc4ccccc4C3)nc2)n1)N1CCc2n[nH]nc2C1.O=C(O)c1ccc(-c2nn(CC(=O)N3CCc4n[nH]nc4C3)cc2-c2cnc(NC3Cc4ccccc4C3)nc2)cc1
InChIInChI=1S/C30H34N10O3.C30H27N9O3.C29H26ClN9O.C24H25N7O3.ClH/c41-18-28(43)38-8-5-19(6-9-38)29-24(15-40(36-29)17-27(42)39-10-7-25-26(16-39)35-37-34-25)22-13-31-30(32-14-22)33-23-11-20-3-1-2-4-21(20)12-23;40-27(38-10-9-25-26(16-38)35-37-34-25)17-39-15-24(28(36-39)18-5-7-19(8-6-18)29(41)42)22-13-31-30(32-14-22)33-23-11-20-3-1-2-4-21(20)12-23;30-21-5-7-24(8-6-21)39-16-23(13-27(40)38-10-9-25-26(17-38)36-37-35-25)33-28(39)20-14-31-29(32-15-20)34-22-11-18-3-1-2-4-19(18)12-22;25-12-20(32)15-5-7-31(8-6-15)22(33)11-21-29-30-23(34-21)18-13-26-24(27-14-18)28-19-9-16-3-1-2-4-17(16)10-19;/h1-4,13-15,19,23,41H,5-12,16-18H2,(H,31,32,33)(H,34,35,37);1-8,13-15,23H,9-12,16-17H2,(H,41,42)(H,31,32,33)(H,34,35,37);1-8,14-16,22H,9-13,17H2,(H,31,32,34)(H,35,36,37);1-5,13-14,19H,6-12,25H2,(H,26,27,28);1H
InChIKeyXHSPKDDAXXXBJF-UHFFFAOYSA-N
MW2192.29 g/mol
LogP9.87
Rot. Bonds27

About 1-[4-(2-aminoacetyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]ethanone;2-[1-(4-chlorophenyl)-2-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]imidazol-4-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoic acid;hydrochloride

1-[4-(2-aminoacetyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]ethanone;2-[1-(4-chlorophenyl)-2-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]imidazol-4-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoic acid;hydrochloride (PubChem CID 161074129) has the molecular formula C113H113Cl2N35O10 and a molecular weight of 2192.29 g/mol. Its IUPAC name is 1-[4-(2-aminoacetyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]ethanone;2-[1-(4-chlorophenyl)-2-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]imidazol-4-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name1-[4-(2-aminoacetyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]ethanone;2-[1-(4-chlorophenyl)-2-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]imidazol-4-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoic acid;hydrochloride
PubChem CID161074129
Molecular FormulaC113H113Cl2N35O10
Molecular Weight2192.29 g/mol
Exact Mass2189.88
IUPAC Name1-[4-(2-aminoacetyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]ethanone;2-[1-(4-chlorophenyl)-2-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]imidazol-4-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoic acid;hydrochloride
SMILESCl.NCC(=O)C1=CCN(C(=O)Cc2nnc(-c3cnc(NC4Cc5ccccc5C4)nc3)o2)CC1.O=C(CO)N1CCC(c2nn(CC(=O)N3CCc4n[nH]nc4C3)cc2-c2cnc(NC3Cc4ccccc4C3)nc2)CC1.O=C(Cc1cn(-c2ccc(Cl)cc2)c(-c2cnc(NC3Cc4ccccc4C3)nc2)n1)N1CCc2n[nH]nc2C1.O=C(O)c1ccc(-c2nn(CC(=O)N3CCc4n[nH]nc4C3)cc2-c2cnc(NC3Cc4ccccc4C3)nc2)cc1
InChIInChI=1S/C30H34N10O3.C30H27N9O3.C29H26ClN9O.C24H25N7O3.ClH/c41-18-28(43)38-8-5-19(6-9-38)29-24(15-40(36-29)17-27(42)39-10-7-25-26(16-39)35-37-34-25)22-13-31-30(32-14-22)33-23-11-20-3-1-2-4-21(20)12-23;40-27(38-10-9-25-26(16-38)35-37-34-25)17-39-15-24(28(36-39)18-5-7-19(8-6-18)29(41)42)22-13-31-30(32-14-22)33-23-11-20-3-1-2-4-21(20)12-23;30-21-5-7-24(8-6-21)39-16-23(13-27(40)38-10-9-25-26(17-38)36-37-35-25)33-28(39)20-14-31-29(32-15-20)34-22-11-18-3-1-2-4-19(18)12-22;25-12-20(32)15-5-7-31(8-6-15)22(33)11-21-29-30-23(34-21)18-13-26-24(27-14-18)28-19-9-16-3-1-2-4-17(16)10-19;/h1-4,13-15,19,23,41H,5-12,16-18H2,(H,31,32,33)(H,34,35,37);1-8,13-15,23H,9-12,16-17H2,(H,41,42)(H,31,32,33)(H,34,35,37);1-8,14-16,22H,9-13,17H2,(H,31,32,34)(H,35,36,37);1-5,13-14,19H,6-12,25H2,(H,26,27,28);1H
InChIKeyXHSPKDDAXXXBJF-UHFFFAOYSA-N
XLogP9.87
TPSA570.50 Ų
H-Bond Donors10
H-Bond Acceptors36
Rotatable Bonds27
Heavy Atoms160
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002192.29
LogP ≤ 59.87
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1036

Analyze 1-[4-(2-aminoacetyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]ethanone;2-[1-(4-chlorophenyl)-2-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]imidazol-4-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoic acid;hydrochloride with MolForge

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Related Compounds

1-[4-(2-aminoacetyl)piperidin-1-yl]-2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]ethanone;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoic acid;hydrochloride
CID 157465923
2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(4-methoxycarbonylphenyl)pyrazol-1-yl]acetic acid;4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoic acid;methyl 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate;methyl 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoate;methyl 4-[4-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate
CID 158151341
CID 158815166
CID 158815166
CID 159062689
CID 159062689
1-[[3-[(2-chlorophenyl)carbamoyl]-5-methylpyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;3-N-(2-chlorophenyl)-7-N-(4,5-dimethyl-2,3-dihydro-1H-inden-1-yl)-5-methylpyrazolo[1,5-a]pyrimidine-3,7-dicarboxamide;7-[(4,5-dimethyl-2,3-dihydro-1H-inden-1-yl)carbamoyl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid;3-ethoxycarbonyl-5-methylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid;ethyl 5-amino-1H-pyrazole-4-carboxylate;ethyl 7-[(4,5-dimethyl-2,3-dihydro-1H-inden-1-yl)carbamoyl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate;3-O-ethyl 7-O-methyl 5-methylpyrazolo[1,5-a]pyrimidine-3,7-dicarboxylate
CID 159418812
2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(4-methoxycarbonylphenyl)pyrazol-1-yl]acetic acid;4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoic acid;methyl 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoate
CID 160117559
2-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;4-[[2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetyl]amino]benzoic acid;1-[2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]acetyl]-3,6-dihydro-2H-pyridine-4-carboxamide;2-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,2,4-oxadiazol-5-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;2-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;2-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1H-1,2,4-triazol-5-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone
CID 160558828

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminoacetyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]ethanone;2-[1-(4-chlorophenyl)-2-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]imidazol-4-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoic acid;hydrochloride?
The IUPAC name of 1-[4-(2-aminoacetyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]ethanone;2-[1-(4-chlorophenyl)-2-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]imidazol-4-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoic acid;hydrochloride (CID 161074129) is 1-[4-(2-aminoacetyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]ethanone;2-[1-(4-chlorophenyl)-2-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]imidazol-4-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoic acid;hydrochloride.
What is the SMILES notation for 1-[4-(2-aminoacetyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]ethanone;2-[1-(4-chlorophenyl)-2-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]imidazol-4-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoic acid;hydrochloride?
The canonical SMILES for 1-[4-(2-aminoacetyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]ethanone;2-[1-(4-chlorophenyl)-2-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]imidazol-4-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoic acid;hydrochloride is Cl.NCC(=O)C1=CCN(C(=O)Cc2nnc(-c3cnc(NC4Cc5ccccc5C4)nc3)o2)CC1.O=C(CO)N1CCC(c2nn(CC(=O)N3CCc4n[nH]nc4C3)cc2-c2cnc(NC3Cc4ccccc4C3)nc2)CC1.O=C(Cc1cn(-c2ccc(Cl)cc2)c(-c2cnc(NC3Cc4ccccc4C3)nc2)n1)N1CCc2n[nH]nc2C1.O=C(O)c1ccc(-c2nn(CC(=O)N3CCc4n[nH]nc4C3)cc2-c2cnc(NC3Cc4ccccc4C3)nc2)cc1.
What is the InChIKey of 1-[4-(2-aminoacetyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]ethanone;2-[1-(4-chlorophenyl)-2-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]imidazol-4-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoic acid;hydrochloride?
The InChIKey is XHSPKDDAXXXBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N10O3.C30H27N9O3.C29H26ClN9O.C24H25N7O3.ClH/c41-18-28(43)38-8-5-19(6-9-38)29-24(15-40(36-29)17-27(42)39-10-7-25-26(16-39)35-37-34-25)22-13-31-30(32-14-22)33-23-11-20-3-1-2-4-21(20)12-23;40-27(38-10-9-25-26(16-38)35-37-34-25)17-39-15-24(28(36-39)18-5-7-19(8-6-18)29(41)42)22-13-31-30(32-14-22)33-23-11-20-3-1-2-4-21(20)12-23;30-21-5-7-24(8-6-21)39-16-23(13-27(40)38-10-9-25-26(17-38)36-37-35-25)33-28(39)20-14-31-29(32-15-20)34-22-11-18-3-1-2-4-19(18)12-22;25-12-20(32)15-5-7-31(8-6-15)22(33)11-21-29-30-23(34-21)18-13-26-24(27-14-18)28-19-9-16-3-1-2-4-17(16)10-19;/h1-4,13-15,19,23,41H,5-12,16-18H2,(H,31,32,33)(H,34,35,37);1-8,13-15,23H,9-12,16-17H2,(H,41,42)(H,31,32,33)(H,34,35,37);1-8,14-16,22H,9-13,17H2,(H,31,32,34)(H,35,36,37);1-5,13-14,19H,6-12,25H2,(H,26,27,28);1H.
What are the key properties of 1-[4-(2-aminoacetyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]ethanone;2-[1-(4-chlorophenyl)-2-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]imidazol-4-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoic acid;hydrochloride?
1-[4-(2-aminoacetyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]ethanone;2-[1-(4-chlorophenyl)-2-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]imidazol-4-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoic acid;hydrochloride has a molecular weight of 2192.29 g/mol, XLogP of 9.87, 27 rotatable bonds, 10 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-aminoacetyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]ethanone;2-[1-(4-chlorophenyl)-2-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]imidazol-4-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoic acid;hydrochloride is sourced from PubChem (CID 161074129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).