tert-butyl (2R,6S)-4-[(3,5-dichlorophenyl)methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate

C29H40Cl2N6O2 — CID 71011565

IUPACtert-butyl (2R,6S)-4-[(3,5-dichlorophenyl)methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
SMILESCC[C@@H]1CC(N(Cc2cc(Cl)cc(Cl)c2)c2ncc(C3C=NN(C)C3)cn2)C[C@H](CC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C29H40Cl2N6O2/c1-7-24-12-26(13-25(8-2)37(24)28(38)39-29(3,4)5)36(17-19-9-22(30)11-23(31)10-19)27-32-14-20(15-33-27)21-16-34-35(6)18-21/h9-11,14-16,21,24-26H,7-8,12-13,17-18H2,1-6H3/t21?,24-,25+,26?
InChIKeyMMLVNAKODOAGEC-MVJOHORYSA-N
MW575.59 g/mol
LogP6.76
Rot. Bonds7

About tert-butyl (2R,6S)-4-[(3,5-dichlorophenyl)methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate

tert-butyl (2R,6S)-4-[(3,5-dichlorophenyl)methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate (PubChem CID 71011565) has the molecular formula C29H40Cl2N6O2 and a molecular weight of 575.59 g/mol. Its IUPAC name is tert-butyl (2R,6S)-4-[(3,5-dichlorophenyl)methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,6S)-4-[(3,5-dichlorophenyl)methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
PubChem CID71011565
Molecular FormulaC29H40Cl2N6O2
Molecular Weight575.59 g/mol
Exact Mass574.26
IUPAC Nametert-butyl (2R,6S)-4-[(3,5-dichlorophenyl)methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
SMILESCC[C@@H]1CC(N(Cc2cc(Cl)cc(Cl)c2)c2ncc(C3C=NN(C)C3)cn2)C[C@H](CC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C29H40Cl2N6O2/c1-7-24-12-26(13-25(8-2)37(24)28(38)39-29(3,4)5)36(17-19-9-22(30)11-23(31)10-19)27-32-14-20(15-33-27)21-16-34-35(6)18-21/h9-11,14-16,21,24-26H,7-8,12-13,17-18H2,1-6H3/t21?,24-,25+,26?
InChIKeyMMLVNAKODOAGEC-MVJOHORYSA-N
XLogP6.76
TPSA74.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.59
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2R,6S)-4-[(3,5-dichlorophenyl)methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
CID 87310455
[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl] (2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpiperidine-1-carboxylate
CID 89186242
ethyl 2-[4-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]cyclohexyl]acetate
CID 89186238
(4-methoxycarbonylcyclohexyl) (2R,6S)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 66792300
tert-butyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 143801964
(4-methoxycarbonylcyclohexyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
CID 87310467
tert-butyl (2R,4R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate
CID 87151963
tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpyrrolidine-1-carboxylate
CID 59614321
tert-butyl 2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-6-ethylpiperidine-1-carboxylate
CID 76675986
tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]-2-ethyl-6-propan-2-ylpiperidine-1-carboxylate
CID 147789207
(4-nitrosophenyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2-methylpyrrolidine-1-carboxylate
CID 87310454
tert-butyl 2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate
CID 76593111

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,6S)-4-[(3,5-dichlorophenyl)methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,6S)-4-[(3,5-dichlorophenyl)methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate (CID 71011565) is tert-butyl (2R,6S)-4-[(3,5-dichlorophenyl)methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,6S)-4-[(3,5-dichlorophenyl)methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,6S)-4-[(3,5-dichlorophenyl)methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate is CC[C@@H]1CC(N(Cc2cc(Cl)cc(Cl)c2)c2ncc(C3C=NN(C)C3)cn2)C[C@H](CC)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,6S)-4-[(3,5-dichlorophenyl)methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
The InChIKey is MMLVNAKODOAGEC-MVJOHORYSA-N. The full InChI is InChI=1S/C29H40Cl2N6O2/c1-7-24-12-26(13-25(8-2)37(24)28(38)39-29(3,4)5)36(17-19-9-22(30)11-23(31)10-19)27-32-14-20(15-33-27)21-16-34-35(6)18-21/h9-11,14-16,21,24-26H,7-8,12-13,17-18H2,1-6H3/t21?,24-,25+,26?.
What are the key properties of tert-butyl (2R,6S)-4-[(3,5-dichlorophenyl)methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
tert-butyl (2R,6S)-4-[(3,5-dichlorophenyl)methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate has a molecular weight of 575.59 g/mol, XLogP of 6.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,6S)-4-[(3,5-dichlorophenyl)methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate is sourced from PubChem (CID 71011565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).