tert-butyl N-[3-[(2-chloro-5-methyl-4-pyridinyl)amino]phenyl]carbamate;tert-butyl N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-methyl-4-pyridinyl]amino]phenyl]carbamate;4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyaniline

C62H81ClF2N10O6 — CID 157185583

IUPACtert-butyl N-[3-[(2-chloro-5-methyl-4-pyridinyl)amino]phenyl]carbamate;tert-butyl N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-methyl-4-pyridinyl]amino]phenyl]carbamate;4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyaniline
SMILESCOc1cc(C2CCN(CCF)CC2)ccc1N.COc1cc(C2CCN(CCF)CC2)ccc1Nc1cc(Nc2cccc(NC(=O)OC(C)(C)C)c2)c(C)cn1.Cc1cnc(Cl)cc1Nc1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C31H40FN5O3.C17H20ClN3O2.C14H21FN2O/c1-21-20-33-29(19-27(21)34-24-7-6-8-25(18-24)35-30(38)40-31(2,3)4)36-26-10-9-23(17-28(26)39-5)22-11-14-37(15-12-22)16-13-32;1-11-10-19-15(18)9-14(11)20-12-6-5-7-13(8-12)21-16(22)23-17(2,3)4;1-18-14-10-12(2-3-13(14)16)11-4-7-17(8-5-11)9-6-15/h6-10,17-20,22H,11-16H2,1-5H3,(H,35,38)(H2,33,34,36);5-10H,1-4H3,(H,19,20)(H,21,22);2-3,10-11H,4-9,16H2,1H3
InChIKeyAPBUCKGFPJIVMN-UHFFFAOYSA-N
MW1135.84 g/mol
LogP14.94
Rot. Bonds16

About tert-butyl N-[3-[(2-chloro-5-methyl-4-pyridinyl)amino]phenyl]carbamate;tert-butyl N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-methyl-4-pyridinyl]amino]phenyl]carbamate;4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyaniline

tert-butyl N-[3-[(2-chloro-5-methyl-4-pyridinyl)amino]phenyl]carbamate;tert-butyl N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-methyl-4-pyridinyl]amino]phenyl]carbamate;4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyaniline (PubChem CID 157185583) has the molecular formula C62H81ClF2N10O6 and a molecular weight of 1135.84 g/mol. Its IUPAC name is tert-butyl N-[3-[(2-chloro-5-methyl-4-pyridinyl)amino]phenyl]carbamate;tert-butyl N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-methyl-4-pyridinyl]amino]phenyl]carbamate;4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyaniline.

Molecular Properties

Compound Nametert-butyl N-[3-[(2-chloro-5-methyl-4-pyridinyl)amino]phenyl]carbamate;tert-butyl N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-methyl-4-pyridinyl]amino]phenyl]carbamate;4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyaniline
PubChem CID157185583
Molecular FormulaC62H81ClF2N10O6
Molecular Weight1135.84 g/mol
Exact Mass1134.60
IUPAC Nametert-butyl N-[3-[(2-chloro-5-methyl-4-pyridinyl)amino]phenyl]carbamate;tert-butyl N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-methyl-4-pyridinyl]amino]phenyl]carbamate;4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyaniline
SMILESCOc1cc(C2CCN(CCF)CC2)ccc1N.COc1cc(C2CCN(CCF)CC2)ccc1Nc1cc(Nc2cccc(NC(=O)OC(C)(C)C)c2)c(C)cn1.Cc1cnc(Cl)cc1Nc1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C31H40FN5O3.C17H20ClN3O2.C14H21FN2O/c1-21-20-33-29(19-27(21)34-24-7-6-8-25(18-24)35-30(38)40-31(2,3)4)36-26-10-9-23(17-28(26)39-5)22-11-14-37(15-12-22)16-13-32;1-11-10-19-15(18)9-14(11)20-12-6-5-7-13(8-12)21-16(22)23-17(2,3)4;1-18-14-10-12(2-3-13(14)16)11-4-7-17(8-5-11)9-6-15/h6-10,17-20,22H,11-16H2,1-5H3,(H,35,38)(H2,33,34,36);5-10H,1-4H3,(H,19,20)(H,21,22);2-3,10-11H,4-9,16H2,1H3
InChIKeyAPBUCKGFPJIVMN-UHFFFAOYSA-N
XLogP14.94
TPSA189.49 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001135.84
LogP ≤ 514.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[(2-chloro-5-methyl-4-pyridinyl)amino]phenyl]carbamate;tert-butyl N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-methyl-4-pyridinyl]amino]phenyl]carbamate;4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyaniline with MolForge

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Related Compounds

3-(2-chloro-6-methylphenyl)-7-(2-methoxy-4-(1-methylpiperidin-4-yl)anilino)-1-(5-methoxypyridin-2-yl)-4H-pyrimido(4,5-d)pyrimidin-2-one
CID 121596782
tert-Butyl 4-(4-((4-chloro-5-(trifluoromethyl)pyrimidin-2-yl)amino)-3-methoxyphenyl)piperidine-1-carboxylate
CID 86675841
Tert-butyl 4-(4-((4-chloro-5-(trifluoromethyl)pyrimidin-2-yl)amino)-3-(trifluoromethoxy)phenyl)piperidine-1-carboxylate
CID 86675845
Tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate
CID 88576969
Tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(difluoromethoxy)phenyl]piperidine-1-carboxylate
CID 88577066
4-N-(3-aminophenyl)-2-N-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyphenyl]-5-(trifluoromethyl)pyridine-2,4-diamine
CID 118464971
N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyridin-4-yl]amino]phenyl]prop-2-enamide
CID 118464977
1-[2-[4-(2-Amino-5-chloropyridin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-methoxy-4-(trifluoromethyl)phenyl]urea
CID 118596823
[3-[[2-[4-[1-(2-Fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]carbamic acid
CID 129051762
tert-butyl N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-methyl-4-pyridinyl]amino]phenyl]carbamate
CID 129064261
N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-methyl-4-pyridinyl]amino]phenyl]prop-2-enamide
CID 129064263
4-N-(3-aminophenyl)-2-N-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyphenyl]-5-methylpyridine-2,4-diamine
CID 129064264

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2-chloro-5-methyl-4-pyridinyl)amino]phenyl]carbamate;tert-butyl N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-methyl-4-pyridinyl]amino]phenyl]carbamate;4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyaniline?
The IUPAC name of tert-butyl N-[3-[(2-chloro-5-methyl-4-pyridinyl)amino]phenyl]carbamate;tert-butyl N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-methyl-4-pyridinyl]amino]phenyl]carbamate;4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyaniline (CID 157185583) is tert-butyl N-[3-[(2-chloro-5-methyl-4-pyridinyl)amino]phenyl]carbamate;tert-butyl N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-methyl-4-pyridinyl]amino]phenyl]carbamate;4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyaniline.
What is the SMILES notation for tert-butyl N-[3-[(2-chloro-5-methyl-4-pyridinyl)amino]phenyl]carbamate;tert-butyl N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-methyl-4-pyridinyl]amino]phenyl]carbamate;4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyaniline?
The canonical SMILES for tert-butyl N-[3-[(2-chloro-5-methyl-4-pyridinyl)amino]phenyl]carbamate;tert-butyl N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-methyl-4-pyridinyl]amino]phenyl]carbamate;4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyaniline is COc1cc(C2CCN(CCF)CC2)ccc1N.COc1cc(C2CCN(CCF)CC2)ccc1Nc1cc(Nc2cccc(NC(=O)OC(C)(C)C)c2)c(C)cn1.Cc1cnc(Cl)cc1Nc1cccc(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[3-[(2-chloro-5-methyl-4-pyridinyl)amino]phenyl]carbamate;tert-butyl N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-methyl-4-pyridinyl]amino]phenyl]carbamate;4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyaniline?
The InChIKey is APBUCKGFPJIVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40FN5O3.C17H20ClN3O2.C14H21FN2O/c1-21-20-33-29(19-27(21)34-24-7-6-8-25(18-24)35-30(38)40-31(2,3)4)36-26-10-9-23(17-28(26)39-5)22-11-14-37(15-12-22)16-13-32;1-11-10-19-15(18)9-14(11)20-12-6-5-7-13(8-12)21-16(22)23-17(2,3)4;1-18-14-10-12(2-3-13(14)16)11-4-7-17(8-5-11)9-6-15/h6-10,17-20,22H,11-16H2,1-5H3,(H,35,38)(H2,33,34,36);5-10H,1-4H3,(H,19,20)(H,21,22);2-3,10-11H,4-9,16H2,1H3.
What are the key properties of tert-butyl N-[3-[(2-chloro-5-methyl-4-pyridinyl)amino]phenyl]carbamate;tert-butyl N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-methyl-4-pyridinyl]amino]phenyl]carbamate;4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyaniline?
tert-butyl N-[3-[(2-chloro-5-methyl-4-pyridinyl)amino]phenyl]carbamate;tert-butyl N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-methyl-4-pyridinyl]amino]phenyl]carbamate;4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyaniline has a molecular weight of 1135.84 g/mol, XLogP of 14.94, 16 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(2-chloro-5-methyl-4-pyridinyl)amino]phenyl]carbamate;tert-butyl N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-methyl-4-pyridinyl]amino]phenyl]carbamate;4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyaniline is sourced from PubChem (CID 157185583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).