4-[[5-amino-1-[6-[benzyl(2-phenylethyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[2-ethyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;1-(furan-2-yl)-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine;3-N-[3-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine

C82H96N32O5S2 — CID 157406768

IUPAC4-[[5-amino-1-[6-[benzyl(2-phenylethyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[2-ethyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;1-(furan-2-yl)-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine;3-N-[3-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
SMILESCCc1nc(NC2CCNC2)cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)n1.CN1CCC(c2ccc(Nc3nc(N)n(-c4ccco4)n3)cc2)CC1.CN1CCC(c2cccc(Nc3nc(N)n(-c4ccccn4)n3)c2)CC1.Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1cc(N(CCc2ccccc2)Cc2ccccc2)ncn1
InChIInChI=1S/C27H27N9O2S.C19H23N7.C18H24N10O2S.C18H22N6O/c28-26-33-27(32-22-11-13-23(14-12-22)39(29,37)38)34-36(26)25-17-24(30-19-31-25)35(18-21-9-5-2-6-10-21)16-15-20-7-3-1-4-8-20;1-25-11-8-14(9-12-25)15-5-4-6-16(13-15)22-19-23-18(20)26(24-19)17-7-2-3-10-21-17;1-2-14-24-15(22-12-7-8-21-10-12)9-16(25-14)28-17(19)26-18(27-28)23-11-3-5-13(6-4-11)31(20,29)30;1-23-10-8-14(9-11-23)13-4-6-15(7-5-13)20-18-21-17(19)24(22-18)16-3-2-12-25-16/h1-14,17,19H,15-16,18H2,(H2,29,37,38)(H3,28,32,33,34);2-7,10,13-14H,8-9,11-12H2,1H3,(H3,20,22,23,24);3-6,9,12,21H,2,7-8,10H2,1H3,(H2,20,29,30)(H,22,24,25)(H3,19,23,26,27);2-7,12,14H,8-11H2,1H3,(H3,19,20,21,22)
InChIKeyBNUQDOBBNZOKHD-UHFFFAOYSA-N
MW1674.02 g/mol
LogP9.44
Rot. Bonds25

About 4-[[5-amino-1-[6-[benzyl(2-phenylethyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[2-ethyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;1-(furan-2-yl)-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine;3-N-[3-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine

4-[[5-amino-1-[6-[benzyl(2-phenylethyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[2-ethyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;1-(furan-2-yl)-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine;3-N-[3-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (PubChem CID 157406768) has the molecular formula C82H96N32O5S2 and a molecular weight of 1674.02 g/mol. Its IUPAC name is 4-[[5-amino-1-[6-[benzyl(2-phenylethyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[2-ethyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;1-(furan-2-yl)-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine;3-N-[3-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name4-[[5-amino-1-[6-[benzyl(2-phenylethyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[2-ethyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;1-(furan-2-yl)-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine;3-N-[3-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
PubChem CID157406768
Molecular FormulaC82H96N32O5S2
Molecular Weight1674.02 g/mol
Exact Mass1672.77
IUPAC Name4-[[5-amino-1-[6-[benzyl(2-phenylethyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[2-ethyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;1-(furan-2-yl)-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine;3-N-[3-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
SMILESCCc1nc(NC2CCNC2)cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)n1.CN1CCC(c2ccc(Nc3nc(N)n(-c4ccco4)n3)cc2)CC1.CN1CCC(c2cccc(Nc3nc(N)n(-c4ccccn4)n3)c2)CC1.Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1cc(N(CCc2ccccc2)Cc2ccccc2)ncn1
InChIInChI=1S/C27H27N9O2S.C19H23N7.C18H24N10O2S.C18H22N6O/c28-26-33-27(32-22-11-13-23(14-12-22)39(29,37)38)34-36(26)25-17-24(30-19-31-25)35(18-21-9-5-2-6-10-21)16-15-20-7-3-1-4-8-20;1-25-11-8-14(9-12-25)15-5-4-6-16(13-15)22-19-23-18(20)26(24-19)17-7-2-3-10-21-17;1-2-14-24-15(22-12-7-8-21-10-12)9-16(25-14)28-17(19)26-18(27-28)23-11-3-5-13(6-4-11)31(20,29)30;1-23-10-8-14(9-11-23)13-4-6-15(7-5-13)20-18-21-17(19)24(22-18)16-3-2-12-25-16/h1-14,17,19H,15-16,18H2,(H2,29,37,38)(H3,28,32,33,34);2-7,10,13-14H,8-9,11-12H2,1H3,(H3,20,22,23,24);3-6,9,12,21H,2,7-8,10H2,1H3,(H2,20,29,30)(H,22,24,25)(H3,19,23,26,27);2-7,12,14H,8-11H2,1H3,(H3,19,20,21,22)
InChIKeyBNUQDOBBNZOKHD-UHFFFAOYSA-N
XLogP9.44
TPSA506.73 Ų
H-Bond Donors12
H-Bond Acceptors35
Rotatable Bonds25
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001674.02
LogP ≤ 59.44
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1035

Analyze 4-[[5-amino-1-[6-[benzyl(2-phenylethyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[2-ethyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;1-(furan-2-yl)-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine;3-N-[3-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine with MolForge

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Related Compounds

4-[[5-amino-1-[2-ethyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;1-(furan-2-yl)-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine;3-N-[3-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(4-pyrrolidin-3-ylphenyl)-1,2,4-triazole-3,5-diamine
CID 158683845
N-(furan-3-ylmethyl)-4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]aniline;N-methyl-4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide;4-methyl-N-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]benzenesulfonamide;5-[4-(pyrazol-1-ylmethyl)phenyl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 160590493

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-1-[6-[benzyl(2-phenylethyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[2-ethyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;1-(furan-2-yl)-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine;3-N-[3-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
The IUPAC name of 4-[[5-amino-1-[6-[benzyl(2-phenylethyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[2-ethyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;1-(furan-2-yl)-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine;3-N-[3-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (CID 157406768) is 4-[[5-amino-1-[6-[benzyl(2-phenylethyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[2-ethyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;1-(furan-2-yl)-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine;3-N-[3-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 4-[[5-amino-1-[6-[benzyl(2-phenylethyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[2-ethyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;1-(furan-2-yl)-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine;3-N-[3-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 4-[[5-amino-1-[6-[benzyl(2-phenylethyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[2-ethyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;1-(furan-2-yl)-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine;3-N-[3-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is CCc1nc(NC2CCNC2)cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)n1.CN1CCC(c2ccc(Nc3nc(N)n(-c4ccco4)n3)cc2)CC1.CN1CCC(c2cccc(Nc3nc(N)n(-c4ccccn4)n3)c2)CC1.Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1cc(N(CCc2ccccc2)Cc2ccccc2)ncn1.
What is the InChIKey of 4-[[5-amino-1-[6-[benzyl(2-phenylethyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[2-ethyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;1-(furan-2-yl)-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine;3-N-[3-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
The InChIKey is BNUQDOBBNZOKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N9O2S.C19H23N7.C18H24N10O2S.C18H22N6O/c28-26-33-27(32-22-11-13-23(14-12-22)39(29,37)38)34-36(26)25-17-24(30-19-31-25)35(18-21-9-5-2-6-10-21)16-15-20-7-3-1-4-8-20;1-25-11-8-14(9-12-25)15-5-4-6-16(13-15)22-19-23-18(20)26(24-19)17-7-2-3-10-21-17;1-2-14-24-15(22-12-7-8-21-10-12)9-16(25-14)28-17(19)26-18(27-28)23-11-3-5-13(6-4-11)31(20,29)30;1-23-10-8-14(9-11-23)13-4-6-15(7-5-13)20-18-21-17(19)24(22-18)16-3-2-12-25-16/h1-14,17,19H,15-16,18H2,(H2,29,37,38)(H3,28,32,33,34);2-7,10,13-14H,8-9,11-12H2,1H3,(H3,20,22,23,24);3-6,9,12,21H,2,7-8,10H2,1H3,(H2,20,29,30)(H,22,24,25)(H3,19,23,26,27);2-7,12,14H,8-11H2,1H3,(H3,19,20,21,22).
What are the key properties of 4-[[5-amino-1-[6-[benzyl(2-phenylethyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[2-ethyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;1-(furan-2-yl)-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine;3-N-[3-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
4-[[5-amino-1-[6-[benzyl(2-phenylethyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[2-ethyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;1-(furan-2-yl)-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine;3-N-[3-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine has a molecular weight of 1674.02 g/mol, XLogP of 9.44, 25 rotatable bonds, 12 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-amino-1-[6-[benzyl(2-phenylethyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[2-ethyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;1-(furan-2-yl)-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine;3-N-[3-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 157406768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).