N-[5-[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-yl]-5-tert-butyl-1,2-oxazol-3-amine;6-[4-[3-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(cyclohexylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[5-(2,3-dihydro-1H-inden-5-ylmethyl)-1H-1,2,4-triazol-3-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(9H-fluoren-3-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;2-methylsulfanyl-6-[4-[5-(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)-1H-1,2,4-triazol-3-yl]phenoxy]pyrimidin-4-amine

C159H164N52O8S7 — CID 157809586

IUPACN-[5-[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-yl]-5-tert-butyl-1,2-oxazol-3-amine;6-[4-[3-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(cyclohexylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[5-(2,3-dihydro-1H-inden-5-ylmethyl)-1H-1,2,4-triazol-3-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(9H-fluoren-3-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;2-methylsulfanyl-6-[4-[5-(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)-1H-1,2,4-triazol-3-yl]phenoxy]pyrimidin-4-amine
SMILESCC1=CC(=CC=C1)N2C(=CC(=N2)C(C)(C)C)NC3=NNC(=N3)C4=CC=C(C=C4)OC5=NC(=NC(=C5)N)SC.CC(C)(C)C1=CC(=NN1)NC2=NNC(=N2)C3=CC=C(C=C3)OC4=NC(=NC(=C4)N)SC.CC(C)(C)C1=CC(=NO1)NC2=NNC(=N2)C3=CC=C(C=C3)OC4=NC(=NC(=C4)N)SC.CSC1=NC(=CC(=N1)OC2=CC=C(C=C2)C3=NC(=NN3)NC4CCCCC4)N.CSC1=NC(=CC(=N1)OC2=CC=C(C=C2)C3=NC(=NN3)NC4=CC5=C(CC6=CC=CC=C65)C=C4)N.CSC1=NC(=CC(=N1)OC2=CC=C(C=C2)C3=NNC(=N3)CC4=CC5=C(CCC5)C=C4)N.CSC1=NC(=CC(=N1)OC2=CC=C(C=C2)C3=NNC(=N3)CC4=CC=CC5=C4CCCC5)N
InChIInChI=1S/C27H29N9OS.C26H21N7OS.C24H24N6OS.C23H22N6OS.C20H23N9OS.C20H22N8O2S.C19H23N7OS/c1-16-7-6-8-18(13-16)36-22(14-20(35-36)27(2,3)4)30-25-32-24(33-34-25)17-9-11-19(12-10-17)37-23-15-21(28)29-26(31-23)38-5;1-35-26-29-22(27)14-23(30-26)34-19-10-7-15(8-11-19)24-31-25(33-32-24)28-18-9-6-17-12-16-4-2-3-5-20(16)21(17)13-18;1-32-24-26-20(25)14-22(28-24)31-18-11-9-16(10-12-18)23-27-21(29-30-23)13-17-7-4-6-15-5-2-3-8-19(15)17;1-31-23-25-19(24)13-21(27-23)30-18-9-7-16(8-10-18)22-26-20(28-29-22)12-14-5-6-15-3-2-4-17(15)11-14;1-20(2,3)13-9-15(27-26-13)23-18-25-17(28-29-18)11-5-7-12(8-6-11)30-16-10-14(21)22-19(24-16)31-4;1-20(2,3)13-9-15(28-30-13)23-18-25-17(26-27-18)11-5-7-12(8-6-11)29-16-10-14(21)22-19(24-16)31-4;1-28-19-22-15(20)11-16(23-19)27-14-9-7-12(8-10-14)17-24-18(26-25-17)21-13-5-3-2-4-6-13/h6-15H,1-5H3,(H2,28,29,31)(H2,30,32,33,34);2-11,13-14H,12H2,1H3,(H2,27,29,30)(H2,28,31,32,33);4,6-7,9-12,14H,2-3,5,8,13H2,1H3,(H2,25,26,28)(H,27,29,30);5-11,13H,2-4,12H2,1H3,(H2,24,25,27)(H,26,28,29);5-10H,1-4H3,(H2,21,22,24)(H3,23,25,26,27,28,29);5-10H,1-4H3,(H2,21,22,24)(H2,23,25,26,27,28);7-11,13H,2-6H2,1H3,(H2,20,22,23)(H2,21,24,25,26)
InChIKeyDHQBPLBBHVSMIL-UHFFFAOYSA-N
MW3155.80 g/mol
LogP—
Rot. Bonds46

About N-[5-[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-yl]-5-tert-butyl-1,2-oxazol-3-amine;6-[4-[3-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(cyclohexylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[5-(2,3-dihydro-1H-inden-5-ylmethyl)-1H-1,2,4-triazol-3-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(9H-fluoren-3-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;2-methylsulfanyl-6-[4-[5-(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)-1H-1,2,4-triazol-3-yl]phenoxy]pyrimidin-4-amine

N-[5-[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-yl]-5-tert-butyl-1,2-oxazol-3-amine;6-[4-[3-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(cyclohexylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[5-(2,3-dihydro-1H-inden-5-ylmethyl)-1H-1,2,4-triazol-3-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(9H-fluoren-3-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;2-methylsulfanyl-6-[4-[5-(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)-1H-1,2,4-triazol-3-yl]phenoxy]pyrimidin-4-amine (PubChem CID 157809586) has the molecular formula C159H164N52O8S7 and a molecular weight of 3155.80 g/mol. Its IUPAC name is N-[5-[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-yl]-5-tert-butyl-1,2-oxazol-3-amine;6-[4-[3-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(cyclohexylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[5-(2,3-dihydro-1H-inden-5-ylmethyl)-1H-1,2,4-triazol-3-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(9H-fluoren-3-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;2-methylsulfanyl-6-[4-[5-(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)-1H-1,2,4-triazol-3-yl]phenoxy]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[5-[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-yl]-5-tert-butyl-1,2-oxazol-3-amine;6-[4-[3-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(cyclohexylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[5-(2,3-dihydro-1H-inden-5-ylmethyl)-1H-1,2,4-triazol-3-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(9H-fluoren-3-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;2-methylsulfanyl-6-[4-[5-(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)-1H-1,2,4-triazol-3-yl]phenoxy]pyrimidin-4-amine
PubChem CID157809586
Molecular FormulaC159H164N52O8S7
Molecular Weight3155.80 g/mol
Exact Mass3154.21
IUPAC NameN-[5-[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-yl]-5-tert-butyl-1,2-oxazol-3-amine;6-[4-[3-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(cyclohexylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[5-(2,3-dihydro-1H-inden-5-ylmethyl)-1H-1,2,4-triazol-3-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(9H-fluoren-3-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;2-methylsulfanyl-6-[4-[5-(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)-1H-1,2,4-triazol-3-yl]phenoxy]pyrimidin-4-amine
SMILESCC1=CC(=CC=C1)N2C(=CC(=N2)C(C)(C)C)NC3=NNC(=N3)C4=CC=C(C=C4)OC5=NC(=NC(=C5)N)SC.CC(C)(C)C1=CC(=NN1)NC2=NNC(=N2)C3=CC=C(C=C3)OC4=NC(=NC(=C4)N)SC.CC(C)(C)C1=CC(=NO1)NC2=NNC(=N2)C3=CC=C(C=C3)OC4=NC(=NC(=C4)N)SC.CSC1=NC(=CC(=N1)OC2=CC=C(C=C2)C3=NC(=NN3)NC4CCCCC4)N.CSC1=NC(=CC(=N1)OC2=CC=C(C=C2)C3=NC(=NN3)NC4=CC5=C(CC6=CC=CC=C65)C=C4)N.CSC1=NC(=CC(=N1)OC2=CC=C(C=C2)C3=NNC(=N3)CC4=CC5=C(CCC5)C=C4)N.CSC1=NC(=CC(=N1)OC2=CC=C(C=C2)C3=NNC(=N3)CC4=CC=CC5=C4CCCC5)N
InChIInChI=1S/C27H29N9OS.C26H21N7OS.C24H24N6OS.C23H22N6OS.C20H23N9OS.C20H22N8O2S.C19H23N7OS/c1-16-7-6-8-18(13-16)36-22(14-20(35-36)27(2,3)4)30-25-32-24(33-34-25)17-9-11-19(12-10-17)37-23-15-21(28)29-26(31-23)38-5;1-35-26-29-22(27)14-23(30-26)34-19-10-7-15(8-11-19)24-31-25(33-32-24)28-18-9-6-17-12-16-4-2-3-5-20(16)21(17)13-18;1-32-24-26-20(25)14-22(28-24)31-18-11-9-16(10-12-18)23-27-21(29-30-23)13-17-7-4-6-15-5-2-3-8-19(15)17;1-31-23-25-19(24)13-21(27-23)30-18-9-7-16(8-10-18)22-26-20(28-29-22)12-14-5-6-15-3-2-4-17(15)11-14;1-20(2,3)13-9-15(27-26-13)23-18-25-17(28-29-18)11-5-7-12(8-6-11)30-16-10-14(21)22-19(24-16)31-4;1-20(2,3)13-9-15(28-30-13)23-18-25-17(26-27-18)11-5-7-12(8-6-11)29-16-10-14(21)22-19(24-16)31-4;1-28-19-22-15(20)11-16(23-19)27-14-9-7-12(8-10-14)17-24-18(26-25-17)21-13-5-3-2-4-6-13/h6-15H,1-5H3,(H2,28,29,31)(H2,30,32,33,34);2-11,13-14H,12H2,1H3,(H2,27,29,30)(H2,28,31,32,33);4,6-7,9-12,14H,2-3,5,8,13H2,1H3,(H2,25,26,28)(H,27,29,30);5-11,13H,2-4,12H2,1H3,(H2,24,25,27)(H,26,28,29);5-10H,1-4H3,(H2,21,22,24)(H3,23,25,26,27,28,29);5-10H,1-4H3,(H2,21,22,24)(H2,23,25,26,27,28);7-11,13H,2-6H2,1H3,(H2,20,22,23)(H2,21,24,25,26)
InChIKeyDHQBPLBBHVSMIL-UHFFFAOYSA-N
XLogP—
TPSA1030.00 Ų
H-Bond Donors20
H-Bond Acceptors58
Rotatable Bonds46
Heavy Atoms226
Complexity4230

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003155.80
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1058

Analyze N-[5-[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-yl]-5-tert-butyl-1,2-oxazol-3-amine;6-[4-[3-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(cyclohexylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[5-(2,3-dihydro-1H-inden-5-ylmethyl)-1H-1,2,4-triazol-3-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(9H-fluoren-3-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;2-methylsulfanyl-6-[4-[5-(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)-1H-1,2,4-triazol-3-yl]phenoxy]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-yl]-5-tert-butyl-1,2-oxazol-3-amine;6-[4-[3-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(cyclohexylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[5-(2,3-dihydro-1H-inden-5-ylmethyl)-1H-1,2,4-triazol-3-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(9H-fluoren-3-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;2-methylsulfanyl-6-[4-[5-(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)-1H-1,2,4-triazol-3-yl]phenoxy]pyrimidin-4-amine?
The IUPAC name of N-[5-[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-yl]-5-tert-butyl-1,2-oxazol-3-amine;6-[4-[3-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(cyclohexylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[5-(2,3-dihydro-1H-inden-5-ylmethyl)-1H-1,2,4-triazol-3-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(9H-fluoren-3-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;2-methylsulfanyl-6-[4-[5-(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)-1H-1,2,4-triazol-3-yl]phenoxy]pyrimidin-4-amine (CID 157809586) is N-[5-[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-yl]-5-tert-butyl-1,2-oxazol-3-amine;6-[4-[3-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(cyclohexylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[5-(2,3-dihydro-1H-inden-5-ylmethyl)-1H-1,2,4-triazol-3-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(9H-fluoren-3-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;2-methylsulfanyl-6-[4-[5-(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)-1H-1,2,4-triazol-3-yl]phenoxy]pyrimidin-4-amine.
What is the SMILES notation for N-[5-[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-yl]-5-tert-butyl-1,2-oxazol-3-amine;6-[4-[3-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(cyclohexylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[5-(2,3-dihydro-1H-inden-5-ylmethyl)-1H-1,2,4-triazol-3-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(9H-fluoren-3-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;2-methylsulfanyl-6-[4-[5-(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)-1H-1,2,4-triazol-3-yl]phenoxy]pyrimidin-4-amine?
The canonical SMILES for N-[5-[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-yl]-5-tert-butyl-1,2-oxazol-3-amine;6-[4-[3-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(cyclohexylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[5-(2,3-dihydro-1H-inden-5-ylmethyl)-1H-1,2,4-triazol-3-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(9H-fluoren-3-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;2-methylsulfanyl-6-[4-[5-(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)-1H-1,2,4-triazol-3-yl]phenoxy]pyrimidin-4-amine is CC1=CC(=CC=C1)N2C(=CC(=N2)C(C)(C)C)NC3=NNC(=N3)C4=CC=C(C=C4)OC5=NC(=NC(=C5)N)SC.CC(C)(C)C1=CC(=NN1)NC2=NNC(=N2)C3=CC=C(C=C3)OC4=NC(=NC(=C4)N)SC.CC(C)(C)C1=CC(=NO1)NC2=NNC(=N2)C3=CC=C(C=C3)OC4=NC(=NC(=C4)N)SC.CSC1=NC(=CC(=N1)OC2=CC=C(C=C2)C3=NC(=NN3)NC4CCCCC4)N.CSC1=NC(=CC(=N1)OC2=CC=C(C=C2)C3=NC(=NN3)NC4=CC5=C(CC6=CC=CC=C65)C=C4)N.CSC1=NC(=CC(=N1)OC2=CC=C(C=C2)C3=NNC(=N3)CC4=CC5=C(CCC5)C=C4)N.CSC1=NC(=CC(=N1)OC2=CC=C(C=C2)C3=NNC(=N3)CC4=CC=CC5=C4CCCC5)N.
What is the InChIKey of N-[5-[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-yl]-5-tert-butyl-1,2-oxazol-3-amine;6-[4-[3-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(cyclohexylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[5-(2,3-dihydro-1H-inden-5-ylmethyl)-1H-1,2,4-triazol-3-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(9H-fluoren-3-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;2-methylsulfanyl-6-[4-[5-(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)-1H-1,2,4-triazol-3-yl]phenoxy]pyrimidin-4-amine?
The InChIKey is DHQBPLBBHVSMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N9OS.C26H21N7OS.C24H24N6OS.C23H22N6OS.C20H23N9OS.C20H22N8O2S.C19H23N7OS/c1-16-7-6-8-18(13-16)36-22(14-20(35-36)27(2,3)4)30-25-32-24(33-34-25)17-9-11-19(12-10-17)37-23-15-21(28)29-26(31-23)38-5;1-35-26-29-22(27)14-23(30-26)34-19-10-7-15(8-11-19)24-31-25(33-32-24)28-18-9-6-17-12-16-4-2-3-5-20(16)21(17)13-18;1-32-24-26-20(25)14-22(28-24)31-18-11-9-16(10-12-18)23-27-21(29-30-23)13-17-7-4-6-15-5-2-3-8-19(15)17;1-31-23-25-19(24)13-21(27-23)30-18-9-7-16(8-10-18)22-26-20(28-29-22)12-14-5-6-15-3-2-4-17(15)11-14;1-20(2,3)13-9-15(27-26-13)23-18-25-17(28-29-18)11-5-7-12(8-6-11)30-16-10-14(21)22-19(24-16)31-4;1-20(2,3)13-9-15(28-30-13)23-18-25-17(26-27-18)11-5-7-12(8-6-11)29-16-10-14(21)22-19(24-16)31-4;1-28-19-22-15(20)11-16(23-19)27-14-9-7-12(8-10-14)17-24-18(26-25-17)21-13-5-3-2-4-6-13/h6-15H,1-5H3,(H2,28,29,31)(H2,30,32,33,34);2-11,13-14H,12H2,1H3,(H2,27,29,30)(H2,28,31,32,33);4,6-7,9-12,14H,2-3,5,8,13H2,1H3,(H2,25,26,28)(H,27,29,30);5-11,13H,2-4,12H2,1H3,(H2,24,25,27)(H,26,28,29);5-10H,1-4H3,(H2,21,22,24)(H3,23,25,26,27,28,29);5-10H,1-4H3,(H2,21,22,24)(H2,23,25,26,27,28);7-11,13H,2-6H2,1H3,(H2,20,22,23)(H2,21,24,25,26).
What are the key properties of N-[5-[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-yl]-5-tert-butyl-1,2-oxazol-3-amine;6-[4-[3-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(cyclohexylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[5-(2,3-dihydro-1H-inden-5-ylmethyl)-1H-1,2,4-triazol-3-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(9H-fluoren-3-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;2-methylsulfanyl-6-[4-[5-(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)-1H-1,2,4-triazol-3-yl]phenoxy]pyrimidin-4-amine?
N-[5-[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-yl]-5-tert-butyl-1,2-oxazol-3-amine;6-[4-[3-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(cyclohexylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[5-(2,3-dihydro-1H-inden-5-ylmethyl)-1H-1,2,4-triazol-3-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(9H-fluoren-3-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;2-methylsulfanyl-6-[4-[5-(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)-1H-1,2,4-triazol-3-yl]phenoxy]pyrimidin-4-amine has a molecular weight of 3155.80 g/mol, XLogP of not available, 46 rotatable bonds, 20 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-yl]-5-tert-butyl-1,2-oxazol-3-amine;6-[4-[3-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(cyclohexylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[5-(2,3-dihydro-1H-inden-5-ylmethyl)-1H-1,2,4-triazol-3-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(9H-fluoren-3-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;2-methylsulfanyl-6-[4-[5-(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)-1H-1,2,4-triazol-3-yl]phenoxy]pyrimidin-4-amine is sourced from PubChem (CID 157809586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).