1-[3-[[6-tert-butyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]azetidin-1-yl]ethanone;1-[3-[(6-tert-butyl-2-morpholin-4-ylpyrimidin-4-yl)amino]azetidin-1-yl]ethanone;1-[3-[(6-tert-butyl-2-piperidin-1-ylpyrimidin-4-yl)amino]azetidin-1-yl]ethanone;1-[3-[(5-tert-butyl-3-pyridinyl)amino]azetidin-1-yl]ethanone;N-[3-[(6-tert-butylpyrimidin-4-yl)methyl]cyclobutyl]acetamide;4-tert-butyl-6-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]methyl]pyrimidine;4-tert-butyl-6-[[1-[(2R)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]methyl]pyrimidine

C112H174F6N28O6 — CID 161431765

IUPAC1-[3-[[6-tert-butyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]azetidin-1-yl]ethanone;1-[3-[(6-tert-butyl-2-morpholin-4-ylpyrimidin-4-yl)amino]azetidin-1-yl]ethanone;1-[3-[(6-tert-butyl-2-piperidin-1-ylpyrimidin-4-yl)amino]azetidin-1-yl]ethanone;1-[3-[(5-tert-butyl-3-pyridinyl)amino]azetidin-1-yl]ethanone;N-[3-[(6-tert-butylpyrimidin-4-yl)methyl]cyclobutyl]acetamide;4-tert-butyl-6-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]methyl]pyrimidine;4-tert-butyl-6-[[1-[(2R)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]methyl]pyrimidine
SMILESCC(=O)N1CC(Nc2cc(C(C)(C)C)nc(N3CCCCC3)n2)C1.CC(=O)N1CC(Nc2cc(C(C)(C)C)nc(N3CCN(C)CC3)n2)C1.CC(=O)N1CC(Nc2cc(C(C)(C)C)nc(N3CCOCC3)n2)C1.CC(=O)N1CC(Nc2cncc(C(C)(C)C)c2)C1.CC(=O)NC1CC(Cc2cc(C(C)(C)C)ncn2)C1.C[C@@H](N1CC(Cc2cc(C(C)(C)C)ncn2)C1)C(F)(F)F.C[C@H](N1CC(Cc2cc(C(C)(C)C)ncn2)C1)C(F)(F)F
InChIInChI=1S/C18H30N6O.C18H29N5O.C17H27N5O2.2C15H22F3N3.C15H23N3O.C14H21N3O/c1-13(25)24-11-14(12-24)19-16-10-15(18(2,3)4)20-17(21-16)23-8-6-22(5)7-9-23;1-13(24)23-11-14(12-23)19-16-10-15(18(2,3)4)20-17(21-16)22-8-6-5-7-9-22;1-12(23)22-10-13(11-22)18-15-9-14(17(2,3)4)19-16(20-15)21-5-7-24-8-6-21;2*1-10(15(16,17)18)21-7-11(8-21)5-12-6-13(14(2,3)4)20-9-19-12;1-10(19)18-13-6-11(7-13)5-12-8-14(15(2,3)4)17-9-16-12;1-10(18)17-8-13(9-17)16-12-5-11(6-15-7-12)14(2,3)4/h10,14H,6-9,11-12H2,1-5H3,(H,19,20,21);10,14H,5-9,11-12H2,1-4H3,(H,19,20,21);9,13H,5-8,10-11H2,1-4H3,(H,18,19,20);2*6,9-11H,5,7-8H2,1-4H3;8-9,11,13H,5-7H2,1-4H3,(H,18,19);5-7,13,16H,8-9H2,1-4H3/t;;;2*10-;;/m...10../s1
InChIKeyVYCKOQLBGOILMG-VBBUOXRCSA-N
MW2122.80 g/mol
LogP15.48
Rot. Bonds20

About 1-[3-[[6-tert-butyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]azetidin-1-yl]ethanone;1-[3-[(6-tert-butyl-2-morpholin-4-ylpyrimidin-4-yl)amino]azetidin-1-yl]ethanone;1-[3-[(6-tert-butyl-2-piperidin-1-ylpyrimidin-4-yl)amino]azetidin-1-yl]ethanone;1-[3-[(5-tert-butyl-3-pyridinyl)amino]azetidin-1-yl]ethanone;N-[3-[(6-tert-butylpyrimidin-4-yl)methyl]cyclobutyl]acetamide;4-tert-butyl-6-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]methyl]pyrimidine;4-tert-butyl-6-[[1-[(2R)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]methyl]pyrimidine

1-[3-[[6-tert-butyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]azetidin-1-yl]ethanone;1-[3-[(6-tert-butyl-2-morpholin-4-ylpyrimidin-4-yl)amino]azetidin-1-yl]ethanone;1-[3-[(6-tert-butyl-2-piperidin-1-ylpyrimidin-4-yl)amino]azetidin-1-yl]ethanone;1-[3-[(5-tert-butyl-3-pyridinyl)amino]azetidin-1-yl]ethanone;N-[3-[(6-tert-butylpyrimidin-4-yl)methyl]cyclobutyl]acetamide;4-tert-butyl-6-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]methyl]pyrimidine;4-tert-butyl-6-[[1-[(2R)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]methyl]pyrimidine (PubChem CID 161431765) has the molecular formula C112H174F6N28O6 and a molecular weight of 2122.80 g/mol. Its IUPAC name is 1-[3-[[6-tert-butyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]azetidin-1-yl]ethanone;1-[3-[(6-tert-butyl-2-morpholin-4-ylpyrimidin-4-yl)amino]azetidin-1-yl]ethanone;1-[3-[(6-tert-butyl-2-piperidin-1-ylpyrimidin-4-yl)amino]azetidin-1-yl]ethanone;1-[3-[(5-tert-butyl-3-pyridinyl)amino]azetidin-1-yl]ethanone;N-[3-[(6-tert-butylpyrimidin-4-yl)methyl]cyclobutyl]acetamide;4-tert-butyl-6-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]methyl]pyrimidine;4-tert-butyl-6-[[1-[(2R)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]methyl]pyrimidine.

Molecular Properties

Compound Name1-[3-[[6-tert-butyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]azetidin-1-yl]ethanone;1-[3-[(6-tert-butyl-2-morpholin-4-ylpyrimidin-4-yl)amino]azetidin-1-yl]ethanone;1-[3-[(6-tert-butyl-2-piperidin-1-ylpyrimidin-4-yl)amino]azetidin-1-yl]ethanone;1-[3-[(5-tert-butyl-3-pyridinyl)amino]azetidin-1-yl]ethanone;N-[3-[(6-tert-butylpyrimidin-4-yl)methyl]cyclobutyl]acetamide;4-tert-butyl-6-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]methyl]pyrimidine;4-tert-butyl-6-[[1-[(2R)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]methyl]pyrimidine
PubChem CID161431765
Molecular FormulaC112H174F6N28O6
Molecular Weight2122.80 g/mol
Exact Mass2121.41
IUPAC Name1-[3-[[6-tert-butyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]azetidin-1-yl]ethanone;1-[3-[(6-tert-butyl-2-morpholin-4-ylpyrimidin-4-yl)amino]azetidin-1-yl]ethanone;1-[3-[(6-tert-butyl-2-piperidin-1-ylpyrimidin-4-yl)amino]azetidin-1-yl]ethanone;1-[3-[(5-tert-butyl-3-pyridinyl)amino]azetidin-1-yl]ethanone;N-[3-[(6-tert-butylpyrimidin-4-yl)methyl]cyclobutyl]acetamide;4-tert-butyl-6-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]methyl]pyrimidine;4-tert-butyl-6-[[1-[(2R)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]methyl]pyrimidine
SMILESCC(=O)N1CC(Nc2cc(C(C)(C)C)nc(N3CCCCC3)n2)C1.CC(=O)N1CC(Nc2cc(C(C)(C)C)nc(N3CCN(C)CC3)n2)C1.CC(=O)N1CC(Nc2cc(C(C)(C)C)nc(N3CCOCC3)n2)C1.CC(=O)N1CC(Nc2cncc(C(C)(C)C)c2)C1.CC(=O)NC1CC(Cc2cc(C(C)(C)C)ncn2)C1.C[C@@H](N1CC(Cc2cc(C(C)(C)C)ncn2)C1)C(F)(F)F.C[C@H](N1CC(Cc2cc(C(C)(C)C)ncn2)C1)C(F)(F)F
InChIInChI=1S/C18H30N6O.C18H29N5O.C17H27N5O2.2C15H22F3N3.C15H23N3O.C14H21N3O/c1-13(25)24-11-14(12-24)19-16-10-15(18(2,3)4)20-17(21-16)23-8-6-22(5)7-9-23;1-13(24)23-11-14(12-23)19-16-10-15(18(2,3)4)20-17(21-16)22-8-6-5-7-9-22;1-12(23)22-10-13(11-22)18-15-9-14(17(2,3)4)19-16(20-15)21-5-7-24-8-6-21;2*1-10(15(16,17)18)21-7-11(8-21)5-12-6-13(14(2,3)4)20-9-19-12;1-10(19)18-13-6-11(7-13)5-12-8-14(15(2,3)4)17-9-16-12;1-10(18)17-8-13(9-17)16-12-5-11(6-15-7-12)14(2,3)4/h10,14H,6-9,11-12H2,1-5H3,(H,19,20,21);10,14H,5-9,11-12H2,1-4H3,(H,19,20,21);9,13H,5-8,10-11H2,1-4H3,(H,18,19,20);2*6,9-11H,5,7-8H2,1-4H3;8-9,11,13H,5-7H2,1-4H3,(H,18,19);5-7,13,16H,8-9H2,1-4H3/t;;;2*10-;;/m...10../s1
InChIKeyVYCKOQLBGOILMG-VBBUOXRCSA-N
XLogP15.48
TPSA354.70 Ų
H-Bond Donors5
H-Bond Acceptors29
Rotatable Bonds20
Heavy Atoms152
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002122.80
LogP ≤ 515.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1029

Analyze 1-[3-[[6-tert-butyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]azetidin-1-yl]ethanone;1-[3-[(6-tert-butyl-2-morpholin-4-ylpyrimidin-4-yl)amino]azetidin-1-yl]ethanone;1-[3-[(6-tert-butyl-2-piperidin-1-ylpyrimidin-4-yl)amino]azetidin-1-yl]ethanone;1-[3-[(5-tert-butyl-3-pyridinyl)amino]azetidin-1-yl]ethanone;N-[3-[(6-tert-butylpyrimidin-4-yl)methyl]cyclobutyl]acetamide;4-tert-butyl-6-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]methyl]pyrimidine;4-tert-butyl-6-[[1-[(2R)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]methyl]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-tert-butyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]azetidin-1-yl]ethanone;1-[3-[(6-tert-butyl-2-morpholin-4-ylpyrimidin-4-yl)amino]azetidin-1-yl]ethanone;1-[3-[(6-tert-butyl-2-piperidin-1-ylpyrimidin-4-yl)amino]azetidin-1-yl]ethanone;1-[3-[(5-tert-butyl-3-pyridinyl)amino]azetidin-1-yl]ethanone;N-[3-[(6-tert-butylpyrimidin-4-yl)methyl]cyclobutyl]acetamide;4-tert-butyl-6-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]methyl]pyrimidine;4-tert-butyl-6-[[1-[(2R)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]methyl]pyrimidine?
The IUPAC name of 1-[3-[[6-tert-butyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]azetidin-1-yl]ethanone;1-[3-[(6-tert-butyl-2-morpholin-4-ylpyrimidin-4-yl)amino]azetidin-1-yl]ethanone;1-[3-[(6-tert-butyl-2-piperidin-1-ylpyrimidin-4-yl)amino]azetidin-1-yl]ethanone;1-[3-[(5-tert-butyl-3-pyridinyl)amino]azetidin-1-yl]ethanone;N-[3-[(6-tert-butylpyrimidin-4-yl)methyl]cyclobutyl]acetamide;4-tert-butyl-6-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]methyl]pyrimidine;4-tert-butyl-6-[[1-[(2R)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]methyl]pyrimidine (CID 161431765) is 1-[3-[[6-tert-butyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]azetidin-1-yl]ethanone;1-[3-[(6-tert-butyl-2-morpholin-4-ylpyrimidin-4-yl)amino]azetidin-1-yl]ethanone;1-[3-[(6-tert-butyl-2-piperidin-1-ylpyrimidin-4-yl)amino]azetidin-1-yl]ethanone;1-[3-[(5-tert-butyl-3-pyridinyl)amino]azetidin-1-yl]ethanone;N-[3-[(6-tert-butylpyrimidin-4-yl)methyl]cyclobutyl]acetamide;4-tert-butyl-6-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]methyl]pyrimidine;4-tert-butyl-6-[[1-[(2R)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]methyl]pyrimidine.
What is the SMILES notation for 1-[3-[[6-tert-butyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]azetidin-1-yl]ethanone;1-[3-[(6-tert-butyl-2-morpholin-4-ylpyrimidin-4-yl)amino]azetidin-1-yl]ethanone;1-[3-[(6-tert-butyl-2-piperidin-1-ylpyrimidin-4-yl)amino]azetidin-1-yl]ethanone;1-[3-[(5-tert-butyl-3-pyridinyl)amino]azetidin-1-yl]ethanone;N-[3-[(6-tert-butylpyrimidin-4-yl)methyl]cyclobutyl]acetamide;4-tert-butyl-6-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]methyl]pyrimidine;4-tert-butyl-6-[[1-[(2R)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]methyl]pyrimidine?
The canonical SMILES for 1-[3-[[6-tert-butyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]azetidin-1-yl]ethanone;1-[3-[(6-tert-butyl-2-morpholin-4-ylpyrimidin-4-yl)amino]azetidin-1-yl]ethanone;1-[3-[(6-tert-butyl-2-piperidin-1-ylpyrimidin-4-yl)amino]azetidin-1-yl]ethanone;1-[3-[(5-tert-butyl-3-pyridinyl)amino]azetidin-1-yl]ethanone;N-[3-[(6-tert-butylpyrimidin-4-yl)methyl]cyclobutyl]acetamide;4-tert-butyl-6-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]methyl]pyrimidine;4-tert-butyl-6-[[1-[(2R)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]methyl]pyrimidine is CC(=O)N1CC(Nc2cc(C(C)(C)C)nc(N3CCCCC3)n2)C1.CC(=O)N1CC(Nc2cc(C(C)(C)C)nc(N3CCN(C)CC3)n2)C1.CC(=O)N1CC(Nc2cc(C(C)(C)C)nc(N3CCOCC3)n2)C1.CC(=O)N1CC(Nc2cncc(C(C)(C)C)c2)C1.CC(=O)NC1CC(Cc2cc(C(C)(C)C)ncn2)C1.C[C@@H](N1CC(Cc2cc(C(C)(C)C)ncn2)C1)C(F)(F)F.C[C@H](N1CC(Cc2cc(C(C)(C)C)ncn2)C1)C(F)(F)F.
What is the InChIKey of 1-[3-[[6-tert-butyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]azetidin-1-yl]ethanone;1-[3-[(6-tert-butyl-2-morpholin-4-ylpyrimidin-4-yl)amino]azetidin-1-yl]ethanone;1-[3-[(6-tert-butyl-2-piperidin-1-ylpyrimidin-4-yl)amino]azetidin-1-yl]ethanone;1-[3-[(5-tert-butyl-3-pyridinyl)amino]azetidin-1-yl]ethanone;N-[3-[(6-tert-butylpyrimidin-4-yl)methyl]cyclobutyl]acetamide;4-tert-butyl-6-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]methyl]pyrimidine;4-tert-butyl-6-[[1-[(2R)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]methyl]pyrimidine?
The InChIKey is VYCKOQLBGOILMG-VBBUOXRCSA-N. The full InChI is InChI=1S/C18H30N6O.C18H29N5O.C17H27N5O2.2C15H22F3N3.C15H23N3O.C14H21N3O/c1-13(25)24-11-14(12-24)19-16-10-15(18(2,3)4)20-17(21-16)23-8-6-22(5)7-9-23;1-13(24)23-11-14(12-23)19-16-10-15(18(2,3)4)20-17(21-16)22-8-6-5-7-9-22;1-12(23)22-10-13(11-22)18-15-9-14(17(2,3)4)19-16(20-15)21-5-7-24-8-6-21;2*1-10(15(16,17)18)21-7-11(8-21)5-12-6-13(14(2,3)4)20-9-19-12;1-10(19)18-13-6-11(7-13)5-12-8-14(15(2,3)4)17-9-16-12;1-10(18)17-8-13(9-17)16-12-5-11(6-15-7-12)14(2,3)4/h10,14H,6-9,11-12H2,1-5H3,(H,19,20,21);10,14H,5-9,11-12H2,1-4H3,(H,19,20,21);9,13H,5-8,10-11H2,1-4H3,(H,18,19,20);2*6,9-11H,5,7-8H2,1-4H3;8-9,11,13H,5-7H2,1-4H3,(H,18,19);5-7,13,16H,8-9H2,1-4H3/t;;;2*10-;;/m...10../s1.
What are the key properties of 1-[3-[[6-tert-butyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]azetidin-1-yl]ethanone;1-[3-[(6-tert-butyl-2-morpholin-4-ylpyrimidin-4-yl)amino]azetidin-1-yl]ethanone;1-[3-[(6-tert-butyl-2-piperidin-1-ylpyrimidin-4-yl)amino]azetidin-1-yl]ethanone;1-[3-[(5-tert-butyl-3-pyridinyl)amino]azetidin-1-yl]ethanone;N-[3-[(6-tert-butylpyrimidin-4-yl)methyl]cyclobutyl]acetamide;4-tert-butyl-6-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]methyl]pyrimidine;4-tert-butyl-6-[[1-[(2R)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]methyl]pyrimidine?
1-[3-[[6-tert-butyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]azetidin-1-yl]ethanone;1-[3-[(6-tert-butyl-2-morpholin-4-ylpyrimidin-4-yl)amino]azetidin-1-yl]ethanone;1-[3-[(6-tert-butyl-2-piperidin-1-ylpyrimidin-4-yl)amino]azetidin-1-yl]ethanone;1-[3-[(5-tert-butyl-3-pyridinyl)amino]azetidin-1-yl]ethanone;N-[3-[(6-tert-butylpyrimidin-4-yl)methyl]cyclobutyl]acetamide;4-tert-butyl-6-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]methyl]pyrimidine;4-tert-butyl-6-[[1-[(2R)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]methyl]pyrimidine has a molecular weight of 2122.80 g/mol, XLogP of 15.48, 20 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-tert-butyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]azetidin-1-yl]ethanone;1-[3-[(6-tert-butyl-2-morpholin-4-ylpyrimidin-4-yl)amino]azetidin-1-yl]ethanone;1-[3-[(6-tert-butyl-2-piperidin-1-ylpyrimidin-4-yl)amino]azetidin-1-yl]ethanone;1-[3-[(5-tert-butyl-3-pyridinyl)amino]azetidin-1-yl]ethanone;N-[3-[(6-tert-butylpyrimidin-4-yl)methyl]cyclobutyl]acetamide;4-tert-butyl-6-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]methyl]pyrimidine;4-tert-butyl-6-[[1-[(2R)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]methyl]pyrimidine is sourced from PubChem (CID 161431765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).