cis-(1S,3R)-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-N-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine;cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine;methanol

C50H54Cl2N14O5 — CID 159597709

IUPACcis-(1S,3R)-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-N-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine;cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine;methanol
SMILESCN(Cc1ccc([N+](=O)[O-])cn1)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1.CO.O=[N+]([O-])c1ccc(CN[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChIInChI=1S/C25H26ClN7O2.C24H24ClN7O2.CH4O/c1-32(15-17-9-10-19(12-27-17)33(34)35)18-6-4-5-16(11-18)30-25-29-14-22(26)24(31-25)21-13-28-23-8-3-2-7-20(21)23;25-21-14-29-24(31-23(21)20-13-28-22-7-2-1-6-19(20)22)30-16-5-3-4-15(10-16)26-11-17-8-9-18(12-27-17)32(33)34;1-2/h2-3,7-10,12-14,16,18,28H,4-6,11,15H2,1H3,(H,29,30,31);1-2,6-9,12-16,26,28H,3-5,10-11H2,(H,29,30,31);2H,1H3/t16-,18+;15-,16+;/m10./s1
InChIKeyMLBJAEKHQMPODE-QYXKLJLZSA-N
MW1001.98 g/mol
LogP10.14
Rot. Bonds14

About cis-(1S,3R)-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-N-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine;cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine;methanol

cis-(1S,3R)-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-N-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine;cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine;methanol (PubChem CID 159597709) has the molecular formula C50H54Cl2N14O5 and a molecular weight of 1001.98 g/mol. Its IUPAC name is cis-(1S,3R)-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-N-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine;cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine;methanol.

Molecular Properties

Compound Namecis-(1S,3R)-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-N-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine;cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine;methanol
PubChem CID159597709
Molecular FormulaC50H54Cl2N14O5
Molecular Weight1001.98 g/mol
Exact Mass1000.38
IUPAC Namecis-(1S,3R)-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-N-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine;cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine;methanol
SMILESCN(Cc1ccc([N+](=O)[O-])cn1)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1.CO.O=[N+]([O-])c1ccc(CN[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChIInChI=1S/C25H26ClN7O2.C24H24ClN7O2.CH4O/c1-32(15-17-9-10-19(12-27-17)33(34)35)18-6-4-5-16(11-18)30-25-29-14-22(26)24(31-25)21-13-28-23-8-3-2-7-20(21)23;25-21-14-29-24(31-23(21)20-13-28-22-7-2-1-6-19(20)22)30-16-5-3-4-15(10-16)26-11-17-8-9-18(12-27-17)32(33)34;1-2/h2-3,7-10,12-14,16,18,28H,4-6,11,15H2,1H3,(H,29,30,31);1-2,6-9,12-16,26,28H,3-5,10-11H2,(H,29,30,31);2H,1H3/t16-,18+;15-,16+;/m10./s1
InChIKeyMLBJAEKHQMPODE-QYXKLJLZSA-N
XLogP10.14
TPSA254.76 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001001.98
LogP ≤ 510.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze cis-(1S,3R)-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-N-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine;cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine;methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[5-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-2-pyridinyl]methyl]carbamate;(E)-N-[6-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-3-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide;2,2,2-trifluoroacetaldehyde
CID 160341012
4-amino-6-chloro-3-nitropyridine-2-carbonitrile;4-amino-3-nitro-6-[3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile;3,4-diamino-6-[3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile;1-ethyl-6-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;6-[3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile
CID 161066404
5-chloro-4-(7-fluoro-1H-indol-3-yl)-N-(4-imidazolidin-1-yl-3-nitrophenyl)pyrimidin-2-amine
CID 166478047
N-[2-[[4-(4-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(4-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine
CID 87778219
N-[2-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine
CID 87778721
N-[2-[[4-(4-chloro-2-methylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(4-chloro-2-methylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine
CID 87779791
6-N-[2-[[4-(4-chloro-2-methylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(4-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-3-nitropyridine-2,6-diamine
CID 87938547
5-chloro-4-(1Hindol-3-yl)-N-[1-[(3-nitrophenyl)methyl]-4 piperidyl]pyrimidin-2-amine
CID 118025438
[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-[[5-(methylamino)-2-pyridinyl]methyl]carbamic acid
CID 118417829
cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine
CID 118425858
tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(5-nitro-2-pyridinyl)methyl]carbamate
CID 118425867
trans-(1S,3R)-3-N-[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine
CID 118425887

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-N-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine;cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine;methanol?
The IUPAC name of cis-(1S,3R)-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-N-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine;cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine;methanol (CID 159597709) is cis-(1S,3R)-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-N-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine;cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine;methanol.
What is the SMILES notation for cis-(1S,3R)-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-N-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine;cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine;methanol?
The canonical SMILES for cis-(1S,3R)-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-N-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine;cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine;methanol is CN(Cc1ccc([N+](=O)[O-])cn1)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1.CO.O=[N+]([O-])c1ccc(CN[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1.
What is the InChIKey of cis-(1S,3R)-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-N-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine;cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine;methanol?
The InChIKey is MLBJAEKHQMPODE-QYXKLJLZSA-N. The full InChI is InChI=1S/C25H26ClN7O2.C24H24ClN7O2.CH4O/c1-32(15-17-9-10-19(12-27-17)33(34)35)18-6-4-5-16(11-18)30-25-29-14-22(26)24(31-25)21-13-28-23-8-3-2-7-20(21)23;25-21-14-29-24(31-23(21)20-13-28-22-7-2-1-6-19(20)22)30-16-5-3-4-15(10-16)26-11-17-8-9-18(12-27-17)32(33)34;1-2/h2-3,7-10,12-14,16,18,28H,4-6,11,15H2,1H3,(H,29,30,31);1-2,6-9,12-16,26,28H,3-5,10-11H2,(H,29,30,31);2H,1H3/t16-,18+;15-,16+;/m10./s1.
What are the key properties of cis-(1S,3R)-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-N-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine;cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine;methanol?
cis-(1S,3R)-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-N-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine;cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine;methanol has a molecular weight of 1001.98 g/mol, XLogP of 10.14, 14 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-N-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine;cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine;methanol is sourced from PubChem (CID 159597709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).