4-[[5-amino-1-[6-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[methyl-[(1S)-1-phenyl-2-phenylmethoxyethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-methylsulfanyl-6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;3-N-[4-(1-ethylpyrrolidin-3-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;methane

C83H103N35O8S4 — CID 161384769

IUPAC4-[[5-amino-1-[6-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[methyl-[(1S)-1-phenyl-2-phenylmethoxyethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-methylsulfanyl-6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;3-N-[4-(1-ethylpyrrolidin-3-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;methane
SMILESC.CC(C)C[C@@H](CO)Nc1cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)ncn1.CCN1CCC(c2ccc(Nc3nc(N)n(-c4ccccn4)n3)cc2)C1.CN(c1cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)ncn1)[C@H](COCc1ccccc1)c1ccccc1.CSc1c(N[C@H]2CCNC2)ncnc1-n1nc(Nc2ccc(S(N)(=O)=O)cc2)nc1N
InChIInChI=1S/C28H29N9O3S.C19H23N7.C18H25N9O3S.C17H22N10O2S2.CH4/c1-36(24(21-10-6-3-7-11-21)18-40-17-20-8-4-2-5-9-20)25-16-26(32-19-31-25)37-27(29)34-28(35-37)33-22-12-14-23(15-13-22)41(30,38)39;1-2-25-12-10-15(13-25)14-6-8-16(9-7-14)22-19-23-18(20)26(24-19)17-5-3-4-11-21-17;1-11(2)7-13(9-28)23-15-8-16(22-10-21-15)27-17(19)25-18(26-27)24-12-3-5-14(6-4-12)31(20,29)30;1-30-13-14(23-11-6-7-20-8-11)21-9-22-15(13)27-16(18)25-17(26-27)24-10-2-4-12(5-3-10)31(19,28)29;/h2-16,19,24H,17-18H2,1H3,(H2,30,38,39)(H3,29,33,34,35);3-9,11,15H,2,10,12-13H2,1H3,(H3,20,22,23,24);3-6,8,10-11,13,28H,7,9H2,1-2H3,(H2,20,29,30)(H,21,22,23)(H3,19,24,25,26);2-5,9,11,20H,6-8H2,1H3,(H2,19,28,29)(H,21,22,23)(H3,18,24,25,26);1H4/t24-;;13-;11-;/m1.00./s1
InChIKeyVSEOSCKKCJWAEQ-ZAWYAHDJSA-N
MW1847.24 g/mol
LogP8.23
Rot. Bonds32

About 4-[[5-amino-1-[6-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[methyl-[(1S)-1-phenyl-2-phenylmethoxyethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-methylsulfanyl-6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;3-N-[4-(1-ethylpyrrolidin-3-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;methane

4-[[5-amino-1-[6-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[methyl-[(1S)-1-phenyl-2-phenylmethoxyethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-methylsulfanyl-6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;3-N-[4-(1-ethylpyrrolidin-3-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;methane (PubChem CID 161384769) has the molecular formula C83H103N35O8S4 and a molecular weight of 1847.24 g/mol. Its IUPAC name is 4-[[5-amino-1-[6-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[methyl-[(1S)-1-phenyl-2-phenylmethoxyethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-methylsulfanyl-6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;3-N-[4-(1-ethylpyrrolidin-3-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;methane.

Molecular Properties

Compound Name4-[[5-amino-1-[6-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[methyl-[(1S)-1-phenyl-2-phenylmethoxyethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-methylsulfanyl-6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;3-N-[4-(1-ethylpyrrolidin-3-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;methane
PubChem CID161384769
Molecular FormulaC83H103N35O8S4
Molecular Weight1847.24 g/mol
Exact Mass1845.76
IUPAC Name4-[[5-amino-1-[6-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[methyl-[(1S)-1-phenyl-2-phenylmethoxyethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-methylsulfanyl-6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;3-N-[4-(1-ethylpyrrolidin-3-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;methane
SMILESC.CC(C)C[C@@H](CO)Nc1cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)ncn1.CCN1CCC(c2ccc(Nc3nc(N)n(-c4ccccn4)n3)cc2)C1.CN(c1cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)ncn1)[C@H](COCc1ccccc1)c1ccccc1.CSc1c(N[C@H]2CCNC2)ncnc1-n1nc(Nc2ccc(S(N)(=O)=O)cc2)nc1N
InChIInChI=1S/C28H29N9O3S.C19H23N7.C18H25N9O3S.C17H22N10O2S2.CH4/c1-36(24(21-10-6-3-7-11-21)18-40-17-20-8-4-2-5-9-20)25-16-26(32-19-31-25)37-27(29)34-28(35-37)33-22-12-14-23(15-13-22)41(30,38)39;1-2-25-12-10-15(13-25)14-6-8-16(9-7-14)22-19-23-18(20)26(24-19)17-5-3-4-11-21-17;1-11(2)7-13(9-28)23-15-8-16(22-10-21-15)27-17(19)25-18(26-27)24-12-3-5-14(6-4-12)31(20,29)30;1-30-13-14(23-11-6-7-20-8-11)21-9-22-15(13)27-16(18)25-17(26-27)24-10-2-4-12(5-3-10)31(19,28)29;/h2-16,19,24H,17-18H2,1H3,(H2,30,38,39)(H3,29,33,34,35);3-9,11,15H,2,10,12-13H2,1H3,(H3,20,22,23,24);3-6,8,10-11,13,28H,7,9H2,1-2H3,(H2,20,29,30)(H,21,22,23)(H3,19,24,25,26);2-5,9,11,20H,6-8H2,1H3,(H2,19,28,29)(H,21,22,23)(H3,18,24,25,26);1H4/t24-;;13-;11-;/m1.00./s1
InChIKeyVSEOSCKKCJWAEQ-ZAWYAHDJSA-N
XLogP8.23
TPSA617.78 Ų
H-Bond Donors15
H-Bond Acceptors41
Rotatable Bonds32
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001847.24
LogP ≤ 58.23
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1041

Analyze 4-[[5-amino-1-[6-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[methyl-[(1S)-1-phenyl-2-phenylmethoxyethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-methylsulfanyl-6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;3-N-[4-(1-ethylpyrrolidin-3-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-1-[6-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[methyl-[(1S)-1-phenyl-2-phenylmethoxyethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-methylsulfanyl-6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;3-N-[4-(1-ethylpyrrolidin-3-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;methane?
The IUPAC name of 4-[[5-amino-1-[6-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[methyl-[(1S)-1-phenyl-2-phenylmethoxyethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-methylsulfanyl-6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;3-N-[4-(1-ethylpyrrolidin-3-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;methane (CID 161384769) is 4-[[5-amino-1-[6-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[methyl-[(1S)-1-phenyl-2-phenylmethoxyethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-methylsulfanyl-6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;3-N-[4-(1-ethylpyrrolidin-3-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;methane.
What is the SMILES notation for 4-[[5-amino-1-[6-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[methyl-[(1S)-1-phenyl-2-phenylmethoxyethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-methylsulfanyl-6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;3-N-[4-(1-ethylpyrrolidin-3-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;methane?
The canonical SMILES for 4-[[5-amino-1-[6-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[methyl-[(1S)-1-phenyl-2-phenylmethoxyethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-methylsulfanyl-6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;3-N-[4-(1-ethylpyrrolidin-3-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;methane is C.CC(C)C[C@@H](CO)Nc1cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)ncn1.CCN1CCC(c2ccc(Nc3nc(N)n(-c4ccccn4)n3)cc2)C1.CN(c1cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)ncn1)[C@H](COCc1ccccc1)c1ccccc1.CSc1c(N[C@H]2CCNC2)ncnc1-n1nc(Nc2ccc(S(N)(=O)=O)cc2)nc1N.
What is the InChIKey of 4-[[5-amino-1-[6-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[methyl-[(1S)-1-phenyl-2-phenylmethoxyethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-methylsulfanyl-6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;3-N-[4-(1-ethylpyrrolidin-3-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;methane?
The InChIKey is VSEOSCKKCJWAEQ-ZAWYAHDJSA-N. The full InChI is InChI=1S/C28H29N9O3S.C19H23N7.C18H25N9O3S.C17H22N10O2S2.CH4/c1-36(24(21-10-6-3-7-11-21)18-40-17-20-8-4-2-5-9-20)25-16-26(32-19-31-25)37-27(29)34-28(35-37)33-22-12-14-23(15-13-22)41(30,38)39;1-2-25-12-10-15(13-25)14-6-8-16(9-7-14)22-19-23-18(20)26(24-19)17-5-3-4-11-21-17;1-11(2)7-13(9-28)23-15-8-16(22-10-21-15)27-17(19)25-18(26-27)24-12-3-5-14(6-4-12)31(20,29)30;1-30-13-14(23-11-6-7-20-8-11)21-9-22-15(13)27-16(18)25-17(26-27)24-10-2-4-12(5-3-10)31(19,28)29;/h2-16,19,24H,17-18H2,1H3,(H2,30,38,39)(H3,29,33,34,35);3-9,11,15H,2,10,12-13H2,1H3,(H3,20,22,23,24);3-6,8,10-11,13,28H,7,9H2,1-2H3,(H2,20,29,30)(H,21,22,23)(H3,19,24,25,26);2-5,9,11,20H,6-8H2,1H3,(H2,19,28,29)(H,21,22,23)(H3,18,24,25,26);1H4/t24-;;13-;11-;/m1.00./s1.
What are the key properties of 4-[[5-amino-1-[6-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[methyl-[(1S)-1-phenyl-2-phenylmethoxyethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-methylsulfanyl-6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;3-N-[4-(1-ethylpyrrolidin-3-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;methane?
4-[[5-amino-1-[6-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[methyl-[(1S)-1-phenyl-2-phenylmethoxyethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-methylsulfanyl-6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;3-N-[4-(1-ethylpyrrolidin-3-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;methane has a molecular weight of 1847.24 g/mol, XLogP of 8.23, 32 rotatable bonds, 15 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-amino-1-[6-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[methyl-[(1S)-1-phenyl-2-phenylmethoxyethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-methylsulfanyl-6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;3-N-[4-(1-ethylpyrrolidin-3-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;methane is sourced from PubChem (CID 161384769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).