(1S)-2-azido-1-(3-chloro-5-fluorophenyl)ethanamine;N-[(1S)-2-azido-1-(3-chloro-5-fluorophenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxylic acid;sulfane;hydrochloride

C44H53Cl3F2N18O5S2 — CID 159027315

IUPAC(1S)-2-azido-1-(3-chloro-5-fluorophenyl)ethanamine;N-[(1S)-2-azido-1-(3-chloro-5-fluorophenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxylic acid;sulfane;hydrochloride
SMILESCc1cnc(NC2CCOCC2)nc1-n1cnc(C(=O)N[C@H](CN=[N+]=[N-])c2cc(F)cc(Cl)c2)c1.Cc1cnc(NC2CCOCC2)nc1-n1cnc(C(=O)O)c1.Cl.S.S.[N-]=[N+]=NC[C@@H](N)c1cc(F)cc(Cl)c1
InChIInChI=1S/C22H23ClFN9O2.C14H17N5O3.C8H8ClFN4.ClH.2H2S/c1-13-9-26-22(29-17-2-4-35-5-3-17)31-20(13)33-11-19(27-12-33)21(34)30-18(10-28-32-25)14-6-15(23)8-16(24)7-14;1-9-6-15-14(17-10-2-4-22-5-3-10)18-12(9)19-7-11(13(20)21)16-8-19;9-6-1-5(2-7(10)3-6)8(11)4-13-14-12;;;/h6-9,11-12,17-18H,2-5,10H2,1H3,(H,30,34)(H,26,29,31);6-8,10H,2-5H2,1H3,(H,20,21)(H,15,17,18);1-3,8H,4,11H2;1H;2*1H2/t18-;;8-;;;/m1.1.../s1
InChIKeyYSZWTEATEIZDSL-COASCSCESA-N
MW1122.52 g/mol
LogP8.83
Rot. Bonds15

About (1S)-2-azido-1-(3-chloro-5-fluorophenyl)ethanamine;N-[(1S)-2-azido-1-(3-chloro-5-fluorophenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxylic acid;sulfane;hydrochloride

(1S)-2-azido-1-(3-chloro-5-fluorophenyl)ethanamine;N-[(1S)-2-azido-1-(3-chloro-5-fluorophenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxylic acid;sulfane;hydrochloride (PubChem CID 159027315) has the molecular formula C44H53Cl3F2N18O5S2 and a molecular weight of 1122.52 g/mol. Its IUPAC name is (1S)-2-azido-1-(3-chloro-5-fluorophenyl)ethanamine;N-[(1S)-2-azido-1-(3-chloro-5-fluorophenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxylic acid;sulfane;hydrochloride.

Molecular Properties

Compound Name(1S)-2-azido-1-(3-chloro-5-fluorophenyl)ethanamine;N-[(1S)-2-azido-1-(3-chloro-5-fluorophenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxylic acid;sulfane;hydrochloride
PubChem CID159027315
Molecular FormulaC44H53Cl3F2N18O5S2
Molecular Weight1122.52 g/mol
Exact Mass1120.29
IUPAC Name(1S)-2-azido-1-(3-chloro-5-fluorophenyl)ethanamine;N-[(1S)-2-azido-1-(3-chloro-5-fluorophenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxylic acid;sulfane;hydrochloride
SMILESCc1cnc(NC2CCOCC2)nc1-n1cnc(C(=O)N[C@H](CN=[N+]=[N-])c2cc(F)cc(Cl)c2)c1.Cc1cnc(NC2CCOCC2)nc1-n1cnc(C(=O)O)c1.Cl.S.S.[N-]=[N+]=NC[C@@H](N)c1cc(F)cc(Cl)c1
InChIInChI=1S/C22H23ClFN9O2.C14H17N5O3.C8H8ClFN4.ClH.2H2S/c1-13-9-26-22(29-17-2-4-35-5-3-17)31-20(13)33-11-19(27-12-33)21(34)30-18(10-28-32-25)14-6-15(23)8-16(24)7-14;1-9-6-15-14(17-10-2-4-22-5-3-10)18-12(9)19-7-11(13(20)21)16-8-19;9-6-1-5(2-7(10)3-6)8(11)4-13-14-12;;;/h6-9,11-12,17-18H,2-5,10H2,1H3,(H,30,34)(H,26,29,31);6-8,10H,2-5H2,1H3,(H,20,21)(H,15,17,18);1-3,8H,4,11H2;1H;2*1H2/t18-;;8-;;;/m1.1.../s1
InChIKeyYSZWTEATEIZDSL-COASCSCESA-N
XLogP8.83
TPSA319.66 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001122.52
LogP ≤ 58.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (1S)-2-azido-1-(3-chloro-5-fluorophenyl)ethanamine;N-[(1S)-2-azido-1-(3-chloro-5-fluorophenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxylic acid;sulfane;hydrochloride with MolForge

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Related Compounds

Asn-007
CID 124122366
N-[(1S)-2-amino-1-(3-chloro-5-fluorophenyl)ethyl]-1-{5-methyl-2-[(oxan-4-yl)amino]pyrimidin-4-yl}-1H-imidazole-4-carboxamide
CID 124122368
N-[(1S)-2-azido-1-(3-chloro-5-fluorophenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide
CID 124122377
N-[2-azido-1-(3-chloro-5-fluorophenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide
CID 124122382
N-[(1R)-2-amino-1-(3-chloro-5-fluorophenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide
CID 124122666
N-[(1S)-1-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide
CID 124122775
N-[1-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide
CID 124122776
N-[2-amino-1-(3-chloro-5-fluorophenyl)ethyl]-1-[5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]imidazole-4-carboxamide
CID 124123853
N-[2-amino-1-(3-chloro-5-fluorophenyl)ethyl]-1-[5-methyl-2-(oxolan-3-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide
CID 124123854
N-[(1S)-1-(3-chlorophenyl)-2-[2-(methylamino)ethylamino]ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 124123881
N-[1-(3-chlorophenyl)-2-[2-(methylamino)ethylamino]ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 132230317
N-[2-azido-1-(3-chloro-5-fluorophenyl)-1-hydroxyethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide
CID 146658341

Frequently Asked Questions

What is the IUPAC name of (1S)-2-azido-1-(3-chloro-5-fluorophenyl)ethanamine;N-[(1S)-2-azido-1-(3-chloro-5-fluorophenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxylic acid;sulfane;hydrochloride?
The IUPAC name of (1S)-2-azido-1-(3-chloro-5-fluorophenyl)ethanamine;N-[(1S)-2-azido-1-(3-chloro-5-fluorophenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxylic acid;sulfane;hydrochloride (CID 159027315) is (1S)-2-azido-1-(3-chloro-5-fluorophenyl)ethanamine;N-[(1S)-2-azido-1-(3-chloro-5-fluorophenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxylic acid;sulfane;hydrochloride.
What is the SMILES notation for (1S)-2-azido-1-(3-chloro-5-fluorophenyl)ethanamine;N-[(1S)-2-azido-1-(3-chloro-5-fluorophenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxylic acid;sulfane;hydrochloride?
The canonical SMILES for (1S)-2-azido-1-(3-chloro-5-fluorophenyl)ethanamine;N-[(1S)-2-azido-1-(3-chloro-5-fluorophenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxylic acid;sulfane;hydrochloride is Cc1cnc(NC2CCOCC2)nc1-n1cnc(C(=O)N[C@H](CN=[N+]=[N-])c2cc(F)cc(Cl)c2)c1.Cc1cnc(NC2CCOCC2)nc1-n1cnc(C(=O)O)c1.Cl.S.S.[N-]=[N+]=NC[C@@H](N)c1cc(F)cc(Cl)c1.
What is the InChIKey of (1S)-2-azido-1-(3-chloro-5-fluorophenyl)ethanamine;N-[(1S)-2-azido-1-(3-chloro-5-fluorophenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxylic acid;sulfane;hydrochloride?
The InChIKey is YSZWTEATEIZDSL-COASCSCESA-N. The full InChI is InChI=1S/C22H23ClFN9O2.C14H17N5O3.C8H8ClFN4.ClH.2H2S/c1-13-9-26-22(29-17-2-4-35-5-3-17)31-20(13)33-11-19(27-12-33)21(34)30-18(10-28-32-25)14-6-15(23)8-16(24)7-14;1-9-6-15-14(17-10-2-4-22-5-3-10)18-12(9)19-7-11(13(20)21)16-8-19;9-6-1-5(2-7(10)3-6)8(11)4-13-14-12;;;/h6-9,11-12,17-18H,2-5,10H2,1H3,(H,30,34)(H,26,29,31);6-8,10H,2-5H2,1H3,(H,20,21)(H,15,17,18);1-3,8H,4,11H2;1H;2*1H2/t18-;;8-;;;/m1.1.../s1.
What are the key properties of (1S)-2-azido-1-(3-chloro-5-fluorophenyl)ethanamine;N-[(1S)-2-azido-1-(3-chloro-5-fluorophenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxylic acid;sulfane;hydrochloride?
(1S)-2-azido-1-(3-chloro-5-fluorophenyl)ethanamine;N-[(1S)-2-azido-1-(3-chloro-5-fluorophenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxylic acid;sulfane;hydrochloride has a molecular weight of 1122.52 g/mol, XLogP of 8.83, 15 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-azido-1-(3-chloro-5-fluorophenyl)ethanamine;N-[(1S)-2-azido-1-(3-chloro-5-fluorophenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxylic acid;sulfane;hydrochloride is sourced from PubChem (CID 159027315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).