tert-butyl N-[(4-aminophenyl)methyl]-N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(4-nitrophenyl)methyl]carbamate;iron;methane

C59H70Cl2FeN14O6 — CID 159513874

IUPACtert-butyl N-[(4-aminophenyl)methyl]-N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(4-nitrophenyl)methyl]carbamate;iron;methane
SMILESC.CC(C)(C)OC(=O)N(Cc1ccc(N)cc1)[C@H]1CCCC(Nc2ncc(Cl)c(-c3n[nH]c4ccccc34)n2)C1.CC(C)(C)OC(=O)N(Cc1ccc([N+](=O)[O-])cc1)[C@H]1CCCC(Nc2ncc(Cl)c(-c3n[nH]c4ccccc34)n2)C1.[Fe]
InChIInChI=1S/C29H32ClN7O4.C29H34ClN7O2.CH4.Fe/c1-29(2,3)41-28(38)36(17-18-11-13-20(14-12-18)37(39)40)21-8-6-7-19(15-21)32-27-31-16-23(30)26(33-27)25-22-9-4-5-10-24(22)34-35-25;1-29(2,3)39-28(38)37(17-18-11-13-19(31)14-12-18)21-8-6-7-20(15-21)33-27-32-16-23(30)26(34-27)25-22-9-4-5-10-24(22)35-36-25;;/h4-5,9-14,16,19,21H,6-8,15,17H2,1-3H3,(H,34,35)(H,31,32,33);4-5,9-14,16,20-21H,6-8,15,17,31H2,1-3H3,(H,35,36)(H,32,33,34);1H4;/t19?,21-;20?,21-;;/m00../s1
InChIKeyMAXZGJAWROQLLM-JEUQVRNISA-N
MW1198.05 g/mol
LogP13.79
Rot. Bonds13

About tert-butyl N-[(4-aminophenyl)methyl]-N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(4-nitrophenyl)methyl]carbamate;iron;methane

tert-butyl N-[(4-aminophenyl)methyl]-N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(4-nitrophenyl)methyl]carbamate;iron;methane (PubChem CID 159513874) has the molecular formula C59H70Cl2FeN14O6 and a molecular weight of 1198.05 g/mol. Its IUPAC name is tert-butyl N-[(4-aminophenyl)methyl]-N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(4-nitrophenyl)methyl]carbamate;iron;methane.

Molecular Properties

Compound Nametert-butyl N-[(4-aminophenyl)methyl]-N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(4-nitrophenyl)methyl]carbamate;iron;methane
PubChem CID159513874
Molecular FormulaC59H70Cl2FeN14O6
Molecular Weight1198.05 g/mol
Exact Mass1196.43
IUPAC Nametert-butyl N-[(4-aminophenyl)methyl]-N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(4-nitrophenyl)methyl]carbamate;iron;methane
SMILESC.CC(C)(C)OC(=O)N(Cc1ccc(N)cc1)[C@H]1CCCC(Nc2ncc(Cl)c(-c3n[nH]c4ccccc34)n2)C1.CC(C)(C)OC(=O)N(Cc1ccc([N+](=O)[O-])cc1)[C@H]1CCCC(Nc2ncc(Cl)c(-c3n[nH]c4ccccc34)n2)C1.[Fe]
InChIInChI=1S/C29H32ClN7O4.C29H34ClN7O2.CH4.Fe/c1-29(2,3)41-28(38)36(17-18-11-13-20(14-12-18)37(39)40)21-8-6-7-19(15-21)32-27-31-16-23(30)26(33-27)25-22-9-4-5-10-24(22)34-35-25;1-29(2,3)39-28(38)37(17-18-11-13-19(31)14-12-18)21-8-6-7-20(15-21)33-27-32-16-23(30)26(34-27)25-22-9-4-5-10-24(22)35-36-25;;/h4-5,9-14,16,19,21H,6-8,15,17H2,1-3H3,(H,34,35)(H,31,32,33);4-5,9-14,16,20-21H,6-8,15,17,31H2,1-3H3,(H,35,36)(H,32,33,34);1H4;/t19?,21-;20?,21-;;/m00../s1
InChIKeyMAXZGJAWROQLLM-JEUQVRNISA-N
XLogP13.79
TPSA261.22 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001198.05
LogP ≤ 513.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[4-(prop-2-enoylamino)phenyl]methyl]carbamate;N-[4-[[[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenyl]prop-2-enamide;methane;2,2,2-trifluoroacetaldehyde
CID 159833449
tert-butyl 2-[2-[[5-chloro-4-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
CID 69561137
benzyl-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid
CID 118025531
tert-butyl4-aminobenzyl((1S,3R)-3-((5-chloro-4-(1H-indazol-3-yl) pyrimidin-2-yl)amino)cyclohexyl)carbamate
CID 118034013
tert-butyl ((1S,3R)-3-((5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl) amino)cyclohexyl)(4-nitrobenzyl)carbamate
CID 118034015
(1R,3S)-N1-(5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl)-N3-(4-nitrobenzyl)cyclohexane-1,3-diamine
CID 118034057
tert-butyl4-acrylamidobenzyl((1S,3R)-3-((5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl)amino)cyclohexyl)carbamate
CID 118034069
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
tert-butyl N-[(1S,3R)-4-amino-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-benzylcarbamate
CID 122514593
[4-(tert-butylamino)phenyl]methyl-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid
CID 122514594
[1-(4-aminophenyl)-2,2-dimethylpropyl]-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid
CID 122514595
tert-butyl N-benzyl-N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]-4-(prop-2-enoylamino)cyclohexyl]carbamate
CID 122514604

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-aminophenyl)methyl]-N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(4-nitrophenyl)methyl]carbamate;iron;methane?
The IUPAC name of tert-butyl N-[(4-aminophenyl)methyl]-N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(4-nitrophenyl)methyl]carbamate;iron;methane (CID 159513874) is tert-butyl N-[(4-aminophenyl)methyl]-N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(4-nitrophenyl)methyl]carbamate;iron;methane.
What is the SMILES notation for tert-butyl N-[(4-aminophenyl)methyl]-N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(4-nitrophenyl)methyl]carbamate;iron;methane?
The canonical SMILES for tert-butyl N-[(4-aminophenyl)methyl]-N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(4-nitrophenyl)methyl]carbamate;iron;methane is C.CC(C)(C)OC(=O)N(Cc1ccc(N)cc1)[C@H]1CCCC(Nc2ncc(Cl)c(-c3n[nH]c4ccccc34)n2)C1.CC(C)(C)OC(=O)N(Cc1ccc([N+](=O)[O-])cc1)[C@H]1CCCC(Nc2ncc(Cl)c(-c3n[nH]c4ccccc34)n2)C1.[Fe].
What is the InChIKey of tert-butyl N-[(4-aminophenyl)methyl]-N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(4-nitrophenyl)methyl]carbamate;iron;methane?
The InChIKey is MAXZGJAWROQLLM-JEUQVRNISA-N. The full InChI is InChI=1S/C29H32ClN7O4.C29H34ClN7O2.CH4.Fe/c1-29(2,3)41-28(38)36(17-18-11-13-20(14-12-18)37(39)40)21-8-6-7-19(15-21)32-27-31-16-23(30)26(33-27)25-22-9-4-5-10-24(22)34-35-25;1-29(2,3)39-28(38)37(17-18-11-13-19(31)14-12-18)21-8-6-7-20(15-21)33-27-32-16-23(30)26(34-27)25-22-9-4-5-10-24(22)35-36-25;;/h4-5,9-14,16,19,21H,6-8,15,17H2,1-3H3,(H,34,35)(H,31,32,33);4-5,9-14,16,20-21H,6-8,15,17,31H2,1-3H3,(H,35,36)(H,32,33,34);1H4;/t19?,21-;20?,21-;;/m00../s1.
What are the key properties of tert-butyl N-[(4-aminophenyl)methyl]-N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(4-nitrophenyl)methyl]carbamate;iron;methane?
tert-butyl N-[(4-aminophenyl)methyl]-N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(4-nitrophenyl)methyl]carbamate;iron;methane has a molecular weight of 1198.05 g/mol, XLogP of 13.79, 13 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-aminophenyl)methyl]-N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[(4-nitrophenyl)methyl]carbamate;iron;methane is sourced from PubChem (CID 159513874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).