1-[[4-amino-5-[(2-methoxy-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]butan-2-ol;3-[[4-amino-5-[(2-methylsulfanyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]hexan-1-ol;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-[2-(dimethylamino)ethyl]pyrimidine-2,4-diamine;5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine;2-methyl-5-[[5-propan-2-yl-2-(5H-tetrazol-5-yl)-4-pyridinyl]oxy]pyrimidin-4-amine;2-methyl-5-[[5-propan-2-yl-2-(trifluoromethyl)-4-pyridinyl]oxy]pyrimidin-4-amine

C95H124BrF3N32O9S — CID 167676587

IUPAC1-[[4-amino-5-[(2-methoxy-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]butan-2-ol;3-[[4-amino-5-[(2-methylsulfanyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]hexan-1-ol;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-[2-(dimethylamino)ethyl]pyrimidine-2,4-diamine;5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine;2-methyl-5-[[5-propan-2-yl-2-(5H-tetrazol-5-yl)-4-pyridinyl]oxy]pyrimidin-4-amine;2-methyl-5-[[5-propan-2-yl-2-(trifluoromethyl)-4-pyridinyl]oxy]pyrimidin-4-amine
SMILESC#Cc1cc(Oc2cnc(C)nc2N)c(C(C)C)cn1.CC(C)c1cnc(Br)cc1Oc1cnc(N)nc1NCCN(C)C.CCC(O)CNc1ncc(Oc2cc(OC)ncc2C(C)C)c(N)n1.CCCC(CCO)Nc1ncc(Oc2cc(SC)ncc2C(C)C)c(N)n1.Cc1ncc(Oc2cc(C(F)(F)F)ncc2C(C)C)c(N)n1.Cc1ncc(Oc2cc(C3N=NN=N3)ncc2C(C)C)c(N)n1
InChIInChI=1S/C19H29N5O2S.C17H25N5O3.C16H23BrN6O.C15H16N4O.C14H15F3N4O.C14H16N8O/c1-5-6-13(7-8-25)23-19-22-11-16(18(20)24-19)26-15-9-17(27-4)21-10-14(15)12(2)3;1-5-11(23)7-20-17-21-9-14(16(18)22-17)25-13-6-15(24-4)19-8-12(13)10(2)3;1-10(2)11-8-20-14(17)7-12(11)24-13-9-21-16(18)22-15(13)19-5-6-23(3)4;1-5-11-6-13(12(7-18-11)9(2)3)20-14-8-17-10(4)19-15(14)16;1-7(2)9-5-20-12(14(15,16)17)4-10(9)22-11-6-19-8(3)21-13(11)18;1-7(2)9-5-17-10(14-19-21-22-20-14)4-11(9)23-12-6-16-8(3)18-13(12)15/h9-13,25H,5-8H2,1-4H3,(H3,20,22,23,24);6,8-11,23H,5,7H2,1-4H3,(H3,18,20,21,22);7-10H,5-6H2,1-4H3,(H3,18,19,21,22);1,6-9H,2-4H3,(H2,16,17,19);4-7H,1-3H3,(H2,18,19,21);4-7,14H,1-3H3,(H2,15,16,18)
InChIKeyUXEHPCZGOJEANY-UHFFFAOYSA-N
MW2027.22 g/mol
LogP19.59
Rot. Bonds35

About 1-[[4-amino-5-[(2-methoxy-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]butan-2-ol;3-[[4-amino-5-[(2-methylsulfanyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]hexan-1-ol;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-[2-(dimethylamino)ethyl]pyrimidine-2,4-diamine;5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine;2-methyl-5-[[5-propan-2-yl-2-(5H-tetrazol-5-yl)-4-pyridinyl]oxy]pyrimidin-4-amine;2-methyl-5-[[5-propan-2-yl-2-(trifluoromethyl)-4-pyridinyl]oxy]pyrimidin-4-amine

1-[[4-amino-5-[(2-methoxy-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]butan-2-ol;3-[[4-amino-5-[(2-methylsulfanyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]hexan-1-ol;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-[2-(dimethylamino)ethyl]pyrimidine-2,4-diamine;5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine;2-methyl-5-[[5-propan-2-yl-2-(5H-tetrazol-5-yl)-4-pyridinyl]oxy]pyrimidin-4-amine;2-methyl-5-[[5-propan-2-yl-2-(trifluoromethyl)-4-pyridinyl]oxy]pyrimidin-4-amine (PubChem CID 167676587) has the molecular formula C95H124BrF3N32O9S and a molecular weight of 2027.22 g/mol. Its IUPAC name is 1-[[4-amino-5-[(2-methoxy-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]butan-2-ol;3-[[4-amino-5-[(2-methylsulfanyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]hexan-1-ol;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-[2-(dimethylamino)ethyl]pyrimidine-2,4-diamine;5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine;2-methyl-5-[[5-propan-2-yl-2-(5H-tetrazol-5-yl)-4-pyridinyl]oxy]pyrimidin-4-amine;2-methyl-5-[[5-propan-2-yl-2-(trifluoromethyl)-4-pyridinyl]oxy]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[[4-amino-5-[(2-methoxy-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]butan-2-ol;3-[[4-amino-5-[(2-methylsulfanyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]hexan-1-ol;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-[2-(dimethylamino)ethyl]pyrimidine-2,4-diamine;5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine;2-methyl-5-[[5-propan-2-yl-2-(5H-tetrazol-5-yl)-4-pyridinyl]oxy]pyrimidin-4-amine;2-methyl-5-[[5-propan-2-yl-2-(trifluoromethyl)-4-pyridinyl]oxy]pyrimidin-4-amine
PubChem CID167676587
Molecular FormulaC95H124BrF3N32O9S
Molecular Weight2027.22 g/mol
Exact Mass2024.91
IUPAC Name1-[[4-amino-5-[(2-methoxy-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]butan-2-ol;3-[[4-amino-5-[(2-methylsulfanyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]hexan-1-ol;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-[2-(dimethylamino)ethyl]pyrimidine-2,4-diamine;5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine;2-methyl-5-[[5-propan-2-yl-2-(5H-tetrazol-5-yl)-4-pyridinyl]oxy]pyrimidin-4-amine;2-methyl-5-[[5-propan-2-yl-2-(trifluoromethyl)-4-pyridinyl]oxy]pyrimidin-4-amine
SMILESC#Cc1cc(Oc2cnc(C)nc2N)c(C(C)C)cn1.CC(C)c1cnc(Br)cc1Oc1cnc(N)nc1NCCN(C)C.CCC(O)CNc1ncc(Oc2cc(OC)ncc2C(C)C)c(N)n1.CCCC(CCO)Nc1ncc(Oc2cc(SC)ncc2C(C)C)c(N)n1.Cc1ncc(Oc2cc(C(F)(F)F)ncc2C(C)C)c(N)n1.Cc1ncc(Oc2cc(C3N=NN=N3)ncc2C(C)C)c(N)n1
InChIInChI=1S/C19H29N5O2S.C17H25N5O3.C16H23BrN6O.C15H16N4O.C14H15F3N4O.C14H16N8O/c1-5-6-13(7-8-25)23-19-22-11-16(18(20)24-19)26-15-9-17(27-4)21-10-14(15)12(2)3;1-5-11(23)7-20-17-21-9-14(16(18)22-17)25-13-6-15(24-4)19-8-12(13)10(2)3;1-10(2)11-8-20-14(17)7-12(11)24-13-9-21-16(18)22-15(13)19-5-6-23(3)4;1-5-11-6-13(12(7-18-11)9(2)3)20-14-8-17-10(4)19-15(14)16;1-7(2)9-5-20-12(14(15,16)17)4-10(9)22-11-6-19-8(3)21-13(11)18;1-7(2)9-5-17-10(14-19-21-22-20-14)4-11(9)23-12-6-16-8(3)18-13(12)15/h9-13,25H,5-8H2,1-4H3,(H3,20,22,23,24);6,8-11,23H,5,7H2,1-4H3,(H3,18,20,21,22);7-10H,5-6H2,1-4H3,(H3,18,19,21,22);1,6-9H,2-4H3,(H2,16,17,19);4-7H,1-3H3,(H2,18,19,21);4-7,14H,1-3H3,(H2,15,16,18)
InChIKeyUXEHPCZGOJEANY-UHFFFAOYSA-N
XLogP19.59
TPSA581.98 Ų
H-Bond Donors11
H-Bond Acceptors42
Rotatable Bonds35
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002027.22
LogP ≤ 519.59
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

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

Analyze 1-[[4-amino-5-[(2-methoxy-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]butan-2-ol;3-[[4-amino-5-[(2-methylsulfanyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]hexan-1-ol;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-[2-(dimethylamino)ethyl]pyrimidine-2,4-diamine;5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine;2-methyl-5-[[5-propan-2-yl-2-(5H-tetrazol-5-yl)-4-pyridinyl]oxy]pyrimidin-4-amine;2-methyl-5-[[5-propan-2-yl-2-(trifluoromethyl)-4-pyridinyl]oxy]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-amino-5-[(2-methoxy-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]butan-2-ol;3-[[4-amino-5-[(2-methylsulfanyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]hexan-1-ol;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-[2-(dimethylamino)ethyl]pyrimidine-2,4-diamine;5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine;2-methyl-5-[[5-propan-2-yl-2-(5H-tetrazol-5-yl)-4-pyridinyl]oxy]pyrimidin-4-amine;2-methyl-5-[[5-propan-2-yl-2-(trifluoromethyl)-4-pyridinyl]oxy]pyrimidin-4-amine?
The IUPAC name of 1-[[4-amino-5-[(2-methoxy-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]butan-2-ol;3-[[4-amino-5-[(2-methylsulfanyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]hexan-1-ol;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-[2-(dimethylamino)ethyl]pyrimidine-2,4-diamine;5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine;2-methyl-5-[[5-propan-2-yl-2-(5H-tetrazol-5-yl)-4-pyridinyl]oxy]pyrimidin-4-amine;2-methyl-5-[[5-propan-2-yl-2-(trifluoromethyl)-4-pyridinyl]oxy]pyrimidin-4-amine (CID 167676587) is 1-[[4-amino-5-[(2-methoxy-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]butan-2-ol;3-[[4-amino-5-[(2-methylsulfanyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]hexan-1-ol;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-[2-(dimethylamino)ethyl]pyrimidine-2,4-diamine;5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine;2-methyl-5-[[5-propan-2-yl-2-(5H-tetrazol-5-yl)-4-pyridinyl]oxy]pyrimidin-4-amine;2-methyl-5-[[5-propan-2-yl-2-(trifluoromethyl)-4-pyridinyl]oxy]pyrimidin-4-amine.
What is the SMILES notation for 1-[[4-amino-5-[(2-methoxy-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]butan-2-ol;3-[[4-amino-5-[(2-methylsulfanyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]hexan-1-ol;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-[2-(dimethylamino)ethyl]pyrimidine-2,4-diamine;5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine;2-methyl-5-[[5-propan-2-yl-2-(5H-tetrazol-5-yl)-4-pyridinyl]oxy]pyrimidin-4-amine;2-methyl-5-[[5-propan-2-yl-2-(trifluoromethyl)-4-pyridinyl]oxy]pyrimidin-4-amine?
The canonical SMILES for 1-[[4-amino-5-[(2-methoxy-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]butan-2-ol;3-[[4-amino-5-[(2-methylsulfanyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]hexan-1-ol;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-[2-(dimethylamino)ethyl]pyrimidine-2,4-diamine;5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine;2-methyl-5-[[5-propan-2-yl-2-(5H-tetrazol-5-yl)-4-pyridinyl]oxy]pyrimidin-4-amine;2-methyl-5-[[5-propan-2-yl-2-(trifluoromethyl)-4-pyridinyl]oxy]pyrimidin-4-amine is C#Cc1cc(Oc2cnc(C)nc2N)c(C(C)C)cn1.CC(C)c1cnc(Br)cc1Oc1cnc(N)nc1NCCN(C)C.CCC(O)CNc1ncc(Oc2cc(OC)ncc2C(C)C)c(N)n1.CCCC(CCO)Nc1ncc(Oc2cc(SC)ncc2C(C)C)c(N)n1.Cc1ncc(Oc2cc(C(F)(F)F)ncc2C(C)C)c(N)n1.Cc1ncc(Oc2cc(C3N=NN=N3)ncc2C(C)C)c(N)n1.
What is the InChIKey of 1-[[4-amino-5-[(2-methoxy-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]butan-2-ol;3-[[4-amino-5-[(2-methylsulfanyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]hexan-1-ol;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-[2-(dimethylamino)ethyl]pyrimidine-2,4-diamine;5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine;2-methyl-5-[[5-propan-2-yl-2-(5H-tetrazol-5-yl)-4-pyridinyl]oxy]pyrimidin-4-amine;2-methyl-5-[[5-propan-2-yl-2-(trifluoromethyl)-4-pyridinyl]oxy]pyrimidin-4-amine?
The InChIKey is UXEHPCZGOJEANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O2S.C17H25N5O3.C16H23BrN6O.C15H16N4O.C14H15F3N4O.C14H16N8O/c1-5-6-13(7-8-25)23-19-22-11-16(18(20)24-19)26-15-9-17(27-4)21-10-14(15)12(2)3;1-5-11(23)7-20-17-21-9-14(16(18)22-17)25-13-6-15(24-4)19-8-12(13)10(2)3;1-10(2)11-8-20-14(17)7-12(11)24-13-9-21-16(18)22-15(13)19-5-6-23(3)4;1-5-11-6-13(12(7-18-11)9(2)3)20-14-8-17-10(4)19-15(14)16;1-7(2)9-5-20-12(14(15,16)17)4-10(9)22-11-6-19-8(3)21-13(11)18;1-7(2)9-5-17-10(14-19-21-22-20-14)4-11(9)23-12-6-16-8(3)18-13(12)15/h9-13,25H,5-8H2,1-4H3,(H3,20,22,23,24);6,8-11,23H,5,7H2,1-4H3,(H3,18,20,21,22);7-10H,5-6H2,1-4H3,(H3,18,19,21,22);1,6-9H,2-4H3,(H2,16,17,19);4-7H,1-3H3,(H2,18,19,21);4-7,14H,1-3H3,(H2,15,16,18).
What are the key properties of 1-[[4-amino-5-[(2-methoxy-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]butan-2-ol;3-[[4-amino-5-[(2-methylsulfanyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]hexan-1-ol;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-[2-(dimethylamino)ethyl]pyrimidine-2,4-diamine;5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine;2-methyl-5-[[5-propan-2-yl-2-(5H-tetrazol-5-yl)-4-pyridinyl]oxy]pyrimidin-4-amine;2-methyl-5-[[5-propan-2-yl-2-(trifluoromethyl)-4-pyridinyl]oxy]pyrimidin-4-amine?
1-[[4-amino-5-[(2-methoxy-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]butan-2-ol;3-[[4-amino-5-[(2-methylsulfanyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]hexan-1-ol;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-[2-(dimethylamino)ethyl]pyrimidine-2,4-diamine;5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine;2-methyl-5-[[5-propan-2-yl-2-(5H-tetrazol-5-yl)-4-pyridinyl]oxy]pyrimidin-4-amine;2-methyl-5-[[5-propan-2-yl-2-(trifluoromethyl)-4-pyridinyl]oxy]pyrimidin-4-amine has a molecular weight of 2027.22 g/mol, XLogP of 19.59, 35 rotatable bonds, 11 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-amino-5-[(2-methoxy-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]butan-2-ol;3-[[4-amino-5-[(2-methylsulfanyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]hexan-1-ol;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-[2-(dimethylamino)ethyl]pyrimidine-2,4-diamine;5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine;2-methyl-5-[[5-propan-2-yl-2-(5H-tetrazol-5-yl)-4-pyridinyl]oxy]pyrimidin-4-amine;2-methyl-5-[[5-propan-2-yl-2-(trifluoromethyl)-4-pyridinyl]oxy]pyrimidin-4-amine is sourced from PubChem (CID 167676587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).