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

C51H58Cl2N14O2 — CID 158821975

IUPACcis-(1S,3R)-1-N-[(5-amino-2-pyridinyl)methyl]-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-N-methylcyclohexane-1,3-diamine;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;methane
SMILESC.CN(Cc1ccc(N)cn1)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1.CN(Cc1ccc([N+](=O)[O-])cn1)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIInChI=1S/C25H26ClN7O2.C25H28ClN7.CH4/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;1-33(15-18-10-9-16(27)12-28-18)19-6-4-5-17(11-19)31-25-30-14-22(26)24(32-25)21-13-29-23-8-3-2-7-20(21)23;/h2-3,7-10,12-14,16,18,28H,4-6,11,15H2,1H3,(H,29,30,31);2-3,7-10,12-14,17,19,29H,4-6,11,15,27H2,1H3,(H,30,31,32);1H4/t16-,18+;17-,19+;/m11./s1
InChIKeyIVZGHNIXAMCYDG-MRVNCYFXSA-N
MW970.03 g/mol
LogP11.18
Rot. Bonds13

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

cis-(1S,3R)-1-N-[(5-amino-2-pyridinyl)methyl]-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-N-methylcyclohexane-1,3-diamine;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;methane (PubChem CID 158821975) has the molecular formula C51H58Cl2N14O2 and a molecular weight of 970.03 g/mol. Its IUPAC name is cis-(1S,3R)-1-N-[(5-amino-2-pyridinyl)methyl]-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-N-methylcyclohexane-1,3-diamine;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;methane.

Molecular Properties

Compound Namecis-(1S,3R)-1-N-[(5-amino-2-pyridinyl)methyl]-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-N-methylcyclohexane-1,3-diamine;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;methane
PubChem CID158821975
Molecular FormulaC51H58Cl2N14O2
Molecular Weight970.03 g/mol
Exact Mass968.42
IUPAC Namecis-(1S,3R)-1-N-[(5-amino-2-pyridinyl)methyl]-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-N-methylcyclohexane-1,3-diamine;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;methane
SMILESC.CN(Cc1ccc(N)cn1)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1.CN(Cc1ccc([N+](=O)[O-])cn1)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIInChI=1S/C25H26ClN7O2.C25H28ClN7.CH4/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;1-33(15-18-10-9-16(27)12-28-18)19-6-4-5-17(11-19)31-25-30-14-22(26)24(32-25)21-13-29-23-8-3-2-7-20(21)23;/h2-3,7-10,12-14,16,18,28H,4-6,11,15H2,1H3,(H,29,30,31);2-3,7-10,12-14,17,19,29H,4-6,11,15,27H2,1H3,(H,30,31,32);1H4/t16-,18+;17-,19+;/m11./s1
InChIKeyIVZGHNIXAMCYDG-MRVNCYFXSA-N
XLogP11.18
TPSA208.62 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500970.03
LogP ≤ 511.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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)-1-N-[(5-amino-2-pyridinyl)methyl]-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-N-methylcyclohexane-1,3-diamine;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;methane with MolForge

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(1S,3R)-3-N-[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-methyl-1-N-[(5-nitropyridin-2-yl)methyl]cyclohexane-1,3-diamine
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(E)-N-[6-[(3R)-3-[[5-chloro-4-[7-[(E)-3-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-5-fluoro-2-methylanilino]-3-oxoprop-1-enyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide
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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
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CID 166477432

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-1-N-[(5-amino-2-pyridinyl)methyl]-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-N-methylcyclohexane-1,3-diamine;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;methane?
The IUPAC name of cis-(1S,3R)-1-N-[(5-amino-2-pyridinyl)methyl]-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-N-methylcyclohexane-1,3-diamine;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;methane (CID 158821975) is cis-(1S,3R)-1-N-[(5-amino-2-pyridinyl)methyl]-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-N-methylcyclohexane-1,3-diamine;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;methane.
What is the SMILES notation for cis-(1S,3R)-1-N-[(5-amino-2-pyridinyl)methyl]-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-N-methylcyclohexane-1,3-diamine;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;methane?
The canonical SMILES for cis-(1S,3R)-1-N-[(5-amino-2-pyridinyl)methyl]-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-N-methylcyclohexane-1,3-diamine;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;methane is C.CN(Cc1ccc(N)cn1)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1.CN(Cc1ccc([N+](=O)[O-])cn1)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1.
What is the InChIKey of cis-(1S,3R)-1-N-[(5-amino-2-pyridinyl)methyl]-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-N-methylcyclohexane-1,3-diamine;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;methane?
The InChIKey is IVZGHNIXAMCYDG-MRVNCYFXSA-N. The full InChI is InChI=1S/C25H26ClN7O2.C25H28ClN7.CH4/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;1-33(15-18-10-9-16(27)12-28-18)19-6-4-5-17(11-19)31-25-30-14-22(26)24(32-25)21-13-29-23-8-3-2-7-20(21)23;/h2-3,7-10,12-14,16,18,28H,4-6,11,15H2,1H3,(H,29,30,31);2-3,7-10,12-14,17,19,29H,4-6,11,15,27H2,1H3,(H,30,31,32);1H4/t16-,18+;17-,19+;/m11./s1.
What are the key properties of cis-(1S,3R)-1-N-[(5-amino-2-pyridinyl)methyl]-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-N-methylcyclohexane-1,3-diamine;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;methane?
cis-(1S,3R)-1-N-[(5-amino-2-pyridinyl)methyl]-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-N-methylcyclohexane-1,3-diamine;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;methane has a molecular weight of 970.03 g/mol, XLogP of 11.18, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-1-N-[(5-amino-2-pyridinyl)methyl]-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-N-methylcyclohexane-1,3-diamine;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;methane is sourced from PubChem (CID 158821975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).