2-amino-N-[(4-chlorophenyl)methyl]-4-methylpentanamide;(3-chlorophenyl)methanamine;(2R)-N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-4-methylpentanamide;(2R)-N-[(4-chlorophenyl)methyl]-2-[(2-fluoro-6-imidazol-1-ylpyrimidin-4-yl)amino]-4-methylpentanamide;(2R)-N-[(4-chlorophenyl)methyl]-2-[(4-fluoro-6-imidazol-1-ylpyrimidin-2-yl)amino]-4-methylpentanamide;deuterium monohydride;2,4-difluoro-6-imidazol-1-ylpyrimidine;methane

C96H114Cl6F4N26O4 — CID 158798671

IUPAC2-amino-N-[(4-chlorophenyl)methyl]-4-methylpentanamide;(3-chlorophenyl)methanamine;(2R)-N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-4-methylpentanamide;(2R)-N-[(4-chlorophenyl)methyl]-2-[(2-fluoro-6-imidazol-1-ylpyrimidin-4-yl)amino]-4-methylpentanamide;(2R)-N-[(4-chlorophenyl)methyl]-2-[(4-fluoro-6-imidazol-1-ylpyrimidin-2-yl)amino]-4-methylpentanamide;deuterium monohydride;2,4-difluoro-6-imidazol-1-ylpyrimidine;methane
SMILESC.C.CC(C)CC(N)C(=O)NCc1ccc(Cl)cc1.CC(C)C[C@@H](Nc1cc(-n2ccnc2)nc(F)n1)C(=O)NCc1ccc(Cl)cc1.CC(C)C[C@@H](Nc1cc(-n2ccnc2)nc(NCc2cccc(Cl)c2)n1)C(=O)NCc1ccc(Cl)cc1.CC(C)C[C@@H](Nc1nc(F)cc(-n2ccnc2)n1)C(=O)NCc1ccc(Cl)cc1.Fc1cc(-n2ccnc2)nc(F)n1.NCc1cccc(Cl)c1.[H][2H]
InChIInChI=1S/C27H29Cl2N7O.2C20H22ClFN6O.C13H19ClN2O.C7H8ClN.C7H4F2N4.2CH4.H2/c1-18(2)12-23(26(37)31-15-19-6-8-21(28)9-7-19)33-24-14-25(36-11-10-30-17-36)35-27(34-24)32-16-20-4-3-5-22(29)13-20;1-13(2)9-16(19(29)24-11-14-3-5-15(21)6-4-14)25-17-10-18(27-20(22)26-17)28-8-7-23-12-28;1-13(2)9-16(19(29)24-11-14-3-5-15(21)6-4-14)25-20-26-17(22)10-18(27-20)28-8-7-23-12-28;1-9(2)7-12(15)13(17)16-8-10-3-5-11(14)6-4-10;8-7-3-1-2-6(4-7)5-9;8-5-3-6(12-7(9)11-5)13-2-1-10-4-13;;;/h3-11,13-14,17-18,23H,12,15-16H2,1-2H3,(H,31,37)(H2,32,33,34,35);2*3-8,10,12-13,16H,9,11H2,1-2H3,(H,24,29)(H,25,26,27);3-6,9,12H,7-8,15H2,1-2H3,(H,16,17);1-4H,5,9H2;1-4H;2*1H4;1H/t23-;2*16-;;;;;;/m111....../s1/i;;;;;;;;1+1
InChIKeyITERNCRCXCVHJM-AYWXSFLXSA-N
MW1985.86 g/mol
LogP19.51
Rot. Bonds34

About 2-amino-N-[(4-chlorophenyl)methyl]-4-methylpentanamide;(3-chlorophenyl)methanamine;(2R)-N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-4-methylpentanamide;(2R)-N-[(4-chlorophenyl)methyl]-2-[(2-fluoro-6-imidazol-1-ylpyrimidin-4-yl)amino]-4-methylpentanamide;(2R)-N-[(4-chlorophenyl)methyl]-2-[(4-fluoro-6-imidazol-1-ylpyrimidin-2-yl)amino]-4-methylpentanamide;deuterium monohydride;2,4-difluoro-6-imidazol-1-ylpyrimidine;methane

2-amino-N-[(4-chlorophenyl)methyl]-4-methylpentanamide;(3-chlorophenyl)methanamine;(2R)-N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-4-methylpentanamide;(2R)-N-[(4-chlorophenyl)methyl]-2-[(2-fluoro-6-imidazol-1-ylpyrimidin-4-yl)amino]-4-methylpentanamide;(2R)-N-[(4-chlorophenyl)methyl]-2-[(4-fluoro-6-imidazol-1-ylpyrimidin-2-yl)amino]-4-methylpentanamide;deuterium monohydride;2,4-difluoro-6-imidazol-1-ylpyrimidine;methane (PubChem CID 158798671) has the molecular formula C96H114Cl6F4N26O4 and a molecular weight of 1985.86 g/mol. Its IUPAC name is 2-amino-N-[(4-chlorophenyl)methyl]-4-methylpentanamide;(3-chlorophenyl)methanamine;(2R)-N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-4-methylpentanamide;(2R)-N-[(4-chlorophenyl)methyl]-2-[(2-fluoro-6-imidazol-1-ylpyrimidin-4-yl)amino]-4-methylpentanamide;(2R)-N-[(4-chlorophenyl)methyl]-2-[(4-fluoro-6-imidazol-1-ylpyrimidin-2-yl)amino]-4-methylpentanamide;deuterium monohydride;2,4-difluoro-6-imidazol-1-ylpyrimidine;methane.

Molecular Properties

Compound Name2-amino-N-[(4-chlorophenyl)methyl]-4-methylpentanamide;(3-chlorophenyl)methanamine;(2R)-N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-4-methylpentanamide;(2R)-N-[(4-chlorophenyl)methyl]-2-[(2-fluoro-6-imidazol-1-ylpyrimidin-4-yl)amino]-4-methylpentanamide;(2R)-N-[(4-chlorophenyl)methyl]-2-[(4-fluoro-6-imidazol-1-ylpyrimidin-2-yl)amino]-4-methylpentanamide;deuterium monohydride;2,4-difluoro-6-imidazol-1-ylpyrimidine;methane
PubChem CID158798671
Molecular FormulaC96H114Cl6F4N26O4
Molecular Weight1985.86 g/mol
Exact Mass1981.76
IUPAC Name2-amino-N-[(4-chlorophenyl)methyl]-4-methylpentanamide;(3-chlorophenyl)methanamine;(2R)-N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-4-methylpentanamide;(2R)-N-[(4-chlorophenyl)methyl]-2-[(2-fluoro-6-imidazol-1-ylpyrimidin-4-yl)amino]-4-methylpentanamide;(2R)-N-[(4-chlorophenyl)methyl]-2-[(4-fluoro-6-imidazol-1-ylpyrimidin-2-yl)amino]-4-methylpentanamide;deuterium monohydride;2,4-difluoro-6-imidazol-1-ylpyrimidine;methane
SMILESC.C.CC(C)CC(N)C(=O)NCc1ccc(Cl)cc1.CC(C)C[C@@H](Nc1cc(-n2ccnc2)nc(F)n1)C(=O)NCc1ccc(Cl)cc1.CC(C)C[C@@H](Nc1cc(-n2ccnc2)nc(NCc2cccc(Cl)c2)n1)C(=O)NCc1ccc(Cl)cc1.CC(C)C[C@@H](Nc1nc(F)cc(-n2ccnc2)n1)C(=O)NCc1ccc(Cl)cc1.Fc1cc(-n2ccnc2)nc(F)n1.NCc1cccc(Cl)c1.[H][2H]
InChIInChI=1S/C27H29Cl2N7O.2C20H22ClFN6O.C13H19ClN2O.C7H8ClN.C7H4F2N4.2CH4.H2/c1-18(2)12-23(26(37)31-15-19-6-8-21(28)9-7-19)33-24-14-25(36-11-10-30-17-36)35-27(34-24)32-16-20-4-3-5-22(29)13-20;1-13(2)9-16(19(29)24-11-14-3-5-15(21)6-4-14)25-17-10-18(27-20(22)26-17)28-8-7-23-12-28;1-13(2)9-16(19(29)24-11-14-3-5-15(21)6-4-14)25-20-26-17(22)10-18(27-20)28-8-7-23-12-28;1-9(2)7-12(15)13(17)16-8-10-3-5-11(14)6-4-10;8-7-3-1-2-6(4-7)5-9;8-5-3-6(12-7(9)11-5)13-2-1-10-4-13;;;/h3-11,13-14,17-18,23H,12,15-16H2,1-2H3,(H,31,37)(H2,32,33,34,35);2*3-8,10,12-13,16H,9,11H2,1-2H3,(H,24,29)(H,25,26,27);3-6,9,12H,7-8,15H2,1-2H3,(H,16,17);1-4H,5,9H2;1-4H;2*1H4;1H/t23-;2*16-;;;;;;/m111....../s1/i;;;;;;;;1+1
InChIKeyITERNCRCXCVHJM-AYWXSFLXSA-N
XLogP19.51
TPSA390.96 Ų
H-Bond Donors10
H-Bond Acceptors26
Rotatable Bonds34
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001985.86
LogP ≤ 519.51
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1026

Analyze 2-amino-N-[(4-chlorophenyl)methyl]-4-methylpentanamide;(3-chlorophenyl)methanamine;(2R)-N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-4-methylpentanamide;(2R)-N-[(4-chlorophenyl)methyl]-2-[(2-fluoro-6-imidazol-1-ylpyrimidin-4-yl)amino]-4-methylpentanamide;(2R)-N-[(4-chlorophenyl)methyl]-2-[(4-fluoro-6-imidazol-1-ylpyrimidin-2-yl)amino]-4-methylpentanamide;deuterium monohydride;2,4-difluoro-6-imidazol-1-ylpyrimidine;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(4-chlorophenyl)methyl]-4-methylpentanamide;(3-chlorophenyl)methanamine;(2R)-N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-4-methylpentanamide;(2R)-N-[(4-chlorophenyl)methyl]-2-[(2-fluoro-6-imidazol-1-ylpyrimidin-4-yl)amino]-4-methylpentanamide;(2R)-N-[(4-chlorophenyl)methyl]-2-[(4-fluoro-6-imidazol-1-ylpyrimidin-2-yl)amino]-4-methylpentanamide;deuterium monohydride;2,4-difluoro-6-imidazol-1-ylpyrimidine;methane?
The IUPAC name of 2-amino-N-[(4-chlorophenyl)methyl]-4-methylpentanamide;(3-chlorophenyl)methanamine;(2R)-N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-4-methylpentanamide;(2R)-N-[(4-chlorophenyl)methyl]-2-[(2-fluoro-6-imidazol-1-ylpyrimidin-4-yl)amino]-4-methylpentanamide;(2R)-N-[(4-chlorophenyl)methyl]-2-[(4-fluoro-6-imidazol-1-ylpyrimidin-2-yl)amino]-4-methylpentanamide;deuterium monohydride;2,4-difluoro-6-imidazol-1-ylpyrimidine;methane (CID 158798671) is 2-amino-N-[(4-chlorophenyl)methyl]-4-methylpentanamide;(3-chlorophenyl)methanamine;(2R)-N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-4-methylpentanamide;(2R)-N-[(4-chlorophenyl)methyl]-2-[(2-fluoro-6-imidazol-1-ylpyrimidin-4-yl)amino]-4-methylpentanamide;(2R)-N-[(4-chlorophenyl)methyl]-2-[(4-fluoro-6-imidazol-1-ylpyrimidin-2-yl)amino]-4-methylpentanamide;deuterium monohydride;2,4-difluoro-6-imidazol-1-ylpyrimidine;methane.
What is the SMILES notation for 2-amino-N-[(4-chlorophenyl)methyl]-4-methylpentanamide;(3-chlorophenyl)methanamine;(2R)-N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-4-methylpentanamide;(2R)-N-[(4-chlorophenyl)methyl]-2-[(2-fluoro-6-imidazol-1-ylpyrimidin-4-yl)amino]-4-methylpentanamide;(2R)-N-[(4-chlorophenyl)methyl]-2-[(4-fluoro-6-imidazol-1-ylpyrimidin-2-yl)amino]-4-methylpentanamide;deuterium monohydride;2,4-difluoro-6-imidazol-1-ylpyrimidine;methane?
The canonical SMILES for 2-amino-N-[(4-chlorophenyl)methyl]-4-methylpentanamide;(3-chlorophenyl)methanamine;(2R)-N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-4-methylpentanamide;(2R)-N-[(4-chlorophenyl)methyl]-2-[(2-fluoro-6-imidazol-1-ylpyrimidin-4-yl)amino]-4-methylpentanamide;(2R)-N-[(4-chlorophenyl)methyl]-2-[(4-fluoro-6-imidazol-1-ylpyrimidin-2-yl)amino]-4-methylpentanamide;deuterium monohydride;2,4-difluoro-6-imidazol-1-ylpyrimidine;methane is C.C.CC(C)CC(N)C(=O)NCc1ccc(Cl)cc1.CC(C)C[C@@H](Nc1cc(-n2ccnc2)nc(F)n1)C(=O)NCc1ccc(Cl)cc1.CC(C)C[C@@H](Nc1cc(-n2ccnc2)nc(NCc2cccc(Cl)c2)n1)C(=O)NCc1ccc(Cl)cc1.CC(C)C[C@@H](Nc1nc(F)cc(-n2ccnc2)n1)C(=O)NCc1ccc(Cl)cc1.Fc1cc(-n2ccnc2)nc(F)n1.NCc1cccc(Cl)c1.[H][2H].
What is the InChIKey of 2-amino-N-[(4-chlorophenyl)methyl]-4-methylpentanamide;(3-chlorophenyl)methanamine;(2R)-N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-4-methylpentanamide;(2R)-N-[(4-chlorophenyl)methyl]-2-[(2-fluoro-6-imidazol-1-ylpyrimidin-4-yl)amino]-4-methylpentanamide;(2R)-N-[(4-chlorophenyl)methyl]-2-[(4-fluoro-6-imidazol-1-ylpyrimidin-2-yl)amino]-4-methylpentanamide;deuterium monohydride;2,4-difluoro-6-imidazol-1-ylpyrimidine;methane?
The InChIKey is ITERNCRCXCVHJM-AYWXSFLXSA-N. The full InChI is InChI=1S/C27H29Cl2N7O.2C20H22ClFN6O.C13H19ClN2O.C7H8ClN.C7H4F2N4.2CH4.H2/c1-18(2)12-23(26(37)31-15-19-6-8-21(28)9-7-19)33-24-14-25(36-11-10-30-17-36)35-27(34-24)32-16-20-4-3-5-22(29)13-20;1-13(2)9-16(19(29)24-11-14-3-5-15(21)6-4-14)25-17-10-18(27-20(22)26-17)28-8-7-23-12-28;1-13(2)9-16(19(29)24-11-14-3-5-15(21)6-4-14)25-20-26-17(22)10-18(27-20)28-8-7-23-12-28;1-9(2)7-12(15)13(17)16-8-10-3-5-11(14)6-4-10;8-7-3-1-2-6(4-7)5-9;8-5-3-6(12-7(9)11-5)13-2-1-10-4-13;;;/h3-11,13-14,17-18,23H,12,15-16H2,1-2H3,(H,31,37)(H2,32,33,34,35);2*3-8,10,12-13,16H,9,11H2,1-2H3,(H,24,29)(H,25,26,27);3-6,9,12H,7-8,15H2,1-2H3,(H,16,17);1-4H,5,9H2;1-4H;2*1H4;1H/t23-;2*16-;;;;;;/m111....../s1/i;;;;;;;;1+1.
What are the key properties of 2-amino-N-[(4-chlorophenyl)methyl]-4-methylpentanamide;(3-chlorophenyl)methanamine;(2R)-N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-4-methylpentanamide;(2R)-N-[(4-chlorophenyl)methyl]-2-[(2-fluoro-6-imidazol-1-ylpyrimidin-4-yl)amino]-4-methylpentanamide;(2R)-N-[(4-chlorophenyl)methyl]-2-[(4-fluoro-6-imidazol-1-ylpyrimidin-2-yl)amino]-4-methylpentanamide;deuterium monohydride;2,4-difluoro-6-imidazol-1-ylpyrimidine;methane?
2-amino-N-[(4-chlorophenyl)methyl]-4-methylpentanamide;(3-chlorophenyl)methanamine;(2R)-N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-4-methylpentanamide;(2R)-N-[(4-chlorophenyl)methyl]-2-[(2-fluoro-6-imidazol-1-ylpyrimidin-4-yl)amino]-4-methylpentanamide;(2R)-N-[(4-chlorophenyl)methyl]-2-[(4-fluoro-6-imidazol-1-ylpyrimidin-2-yl)amino]-4-methylpentanamide;deuterium monohydride;2,4-difluoro-6-imidazol-1-ylpyrimidine;methane has a molecular weight of 1985.86 g/mol, XLogP of 19.51, 34 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(4-chlorophenyl)methyl]-4-methylpentanamide;(3-chlorophenyl)methanamine;(2R)-N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-4-methylpentanamide;(2R)-N-[(4-chlorophenyl)methyl]-2-[(2-fluoro-6-imidazol-1-ylpyrimidin-4-yl)amino]-4-methylpentanamide;(2R)-N-[(4-chlorophenyl)methyl]-2-[(4-fluoro-6-imidazol-1-ylpyrimidin-2-yl)amino]-4-methylpentanamide;deuterium monohydride;2,4-difluoro-6-imidazol-1-ylpyrimidine;methane is sourced from PubChem (CID 158798671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).