4-[[5-amino-1-[6-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-(methylamino)-6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-propan-2-yl-6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;(2S)-2-[[6-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]propanoic acid

C66H85N39O11S4 — CID 159617462

IUPAC4-[[5-amino-1-[6-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-(methylamino)-6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-propan-2-yl-6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;(2S)-2-[[6-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]propanoic acid
SMILESCC(C)c1c(N[C@H]2CCNC2)ncnc1-n1nc(Nc2ccc(S(N)(=O)=O)cc2)nc1N.CNc1c(N[C@H]2CCNC2)ncnc1-n1nc(Nc2ccc(S(N)(=O)=O)cc2)nc1N.C[C@@H](CO)Nc1cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)ncn1.C[C@H](Nc1cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)ncn1)C(=O)O
InChIInChI=1S/C19H26N10O2S.C17H23N11O2S.C15H17N9O4S.C15H19N9O3S/c1-11(2)15-16(25-13-7-8-22-9-13)23-10-24-17(15)29-18(20)27-19(28-29)26-12-3-5-14(6-4-12)32(21,30)31;1-20-13-14(24-11-6-7-21-8-11)22-9-23-15(13)28-16(18)26-17(27-28)25-10-2-4-12(5-3-10)31(19,29)30;1-8(13(25)26)20-11-6-12(19-7-18-11)24-14(16)22-15(23-24)21-9-2-4-10(5-3-9)29(17,27)28;1-9(7-25)20-12-6-13(19-8-18-12)24-14(16)22-15(23-24)21-10-2-4-11(5-3-10)28(17,26)27/h3-6,10-11,13,22H,7-9H2,1-2H3,(H2,21,30,31)(H,23,24,25)(H3,20,26,27,28);2-5,9,11,20-21H,6-8H2,1H3,(H2,19,29,30)(H,22,23,24)(H3,18,25,26,27);2-8H,1H3,(H,25,26)(H2,17,27,28)(H,18,19,20)(H3,16,21,22,23);2-6,8-9,25H,7H2,1H3,(H2,17,26,27)(H,18,19,20)(H3,16,21,22,23)/t13-;11-;8-;9-/m0000/s1
InChIKeyMNLPZPOCMBKHKN-IFJHKVTASA-N
MW1728.94 g/mol
LogP0.51
Rot. Bonds28

About 4-[[5-amino-1-[6-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-(methylamino)-6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-propan-2-yl-6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;(2S)-2-[[6-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]propanoic acid

4-[[5-amino-1-[6-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-(methylamino)-6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-propan-2-yl-6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;(2S)-2-[[6-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]propanoic acid (PubChem CID 159617462) has the molecular formula C66H85N39O11S4 and a molecular weight of 1728.94 g/mol. Its IUPAC name is 4-[[5-amino-1-[6-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-(methylamino)-6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-propan-2-yl-6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;(2S)-2-[[6-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name4-[[5-amino-1-[6-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-(methylamino)-6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-propan-2-yl-6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;(2S)-2-[[6-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]propanoic acid
PubChem CID159617462
Molecular FormulaC66H85N39O11S4
Molecular Weight1728.94 g/mol
Exact Mass1727.62
IUPAC Name4-[[5-amino-1-[6-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-(methylamino)-6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-propan-2-yl-6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;(2S)-2-[[6-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]propanoic acid
SMILESCC(C)c1c(N[C@H]2CCNC2)ncnc1-n1nc(Nc2ccc(S(N)(=O)=O)cc2)nc1N.CNc1c(N[C@H]2CCNC2)ncnc1-n1nc(Nc2ccc(S(N)(=O)=O)cc2)nc1N.C[C@@H](CO)Nc1cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)ncn1.C[C@H](Nc1cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)ncn1)C(=O)O
InChIInChI=1S/C19H26N10O2S.C17H23N11O2S.C15H17N9O4S.C15H19N9O3S/c1-11(2)15-16(25-13-7-8-22-9-13)23-10-24-17(15)29-18(20)27-19(28-29)26-12-3-5-14(6-4-12)32(21,30)31;1-20-13-14(24-11-6-7-21-8-11)22-9-23-15(13)28-16(18)26-17(27-28)25-10-2-4-12(5-3-10)31(19,29)30;1-8(13(25)26)20-11-6-12(19-7-18-11)24-14(16)22-15(23-24)21-9-2-4-10(5-3-9)29(17,27)28;1-9(7-25)20-12-6-13(19-8-18-12)24-14(16)22-15(23-24)21-10-2-4-11(5-3-10)28(17,26)27/h3-6,10-11,13,22H,7-9H2,1-2H3,(H2,21,30,31)(H,23,24,25)(H3,20,26,27,28);2-5,9,11,20-21H,6-8H2,1H3,(H2,19,29,30)(H,22,23,24)(H3,18,25,26,27);2-8H,1H3,(H,25,26)(H2,17,27,28)(H,18,19,20)(H3,16,21,22,23);2-6,8-9,25H,7H2,1H3,(H2,17,26,27)(H,18,19,20)(H3,16,21,22,23)/t13-;11-;8-;9-/m0000/s1
InChIKeyMNLPZPOCMBKHKN-IFJHKVTASA-N
XLogP0.51
TPSA760.54 Ų
H-Bond Donors21
H-Bond Acceptors45
Rotatable Bonds28
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001728.94
LogP ≤ 50.51
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1045

Analyze 4-[[5-amino-1-[6-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-(methylamino)-6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-propan-2-yl-6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;(2S)-2-[[6-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-1-[6-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-(methylamino)-6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-propan-2-yl-6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;(2S)-2-[[6-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]propanoic acid?
The IUPAC name of 4-[[5-amino-1-[6-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-(methylamino)-6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-propan-2-yl-6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;(2S)-2-[[6-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]propanoic acid (CID 159617462) is 4-[[5-amino-1-[6-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-(methylamino)-6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-propan-2-yl-6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;(2S)-2-[[6-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]propanoic acid.
What is the SMILES notation for 4-[[5-amino-1-[6-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-(methylamino)-6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-propan-2-yl-6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;(2S)-2-[[6-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]propanoic acid?
The canonical SMILES for 4-[[5-amino-1-[6-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-(methylamino)-6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-propan-2-yl-6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;(2S)-2-[[6-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]propanoic acid is CC(C)c1c(N[C@H]2CCNC2)ncnc1-n1nc(Nc2ccc(S(N)(=O)=O)cc2)nc1N.CNc1c(N[C@H]2CCNC2)ncnc1-n1nc(Nc2ccc(S(N)(=O)=O)cc2)nc1N.C[C@@H](CO)Nc1cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)ncn1.C[C@H](Nc1cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)ncn1)C(=O)O.
What is the InChIKey of 4-[[5-amino-1-[6-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-(methylamino)-6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-propan-2-yl-6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;(2S)-2-[[6-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]propanoic acid?
The InChIKey is MNLPZPOCMBKHKN-IFJHKVTASA-N. The full InChI is InChI=1S/C19H26N10O2S.C17H23N11O2S.C15H17N9O4S.C15H19N9O3S/c1-11(2)15-16(25-13-7-8-22-9-13)23-10-24-17(15)29-18(20)27-19(28-29)26-12-3-5-14(6-4-12)32(21,30)31;1-20-13-14(24-11-6-7-21-8-11)22-9-23-15(13)28-16(18)26-17(27-28)25-10-2-4-12(5-3-10)31(19,29)30;1-8(13(25)26)20-11-6-12(19-7-18-11)24-14(16)22-15(23-24)21-9-2-4-10(5-3-9)29(17,27)28;1-9(7-25)20-12-6-13(19-8-18-12)24-14(16)22-15(23-24)21-10-2-4-11(5-3-10)28(17,26)27/h3-6,10-11,13,22H,7-9H2,1-2H3,(H2,21,30,31)(H,23,24,25)(H3,20,26,27,28);2-5,9,11,20-21H,6-8H2,1H3,(H2,19,29,30)(H,22,23,24)(H3,18,25,26,27);2-8H,1H3,(H,25,26)(H2,17,27,28)(H,18,19,20)(H3,16,21,22,23);2-6,8-9,25H,7H2,1H3,(H2,17,26,27)(H,18,19,20)(H3,16,21,22,23)/t13-;11-;8-;9-/m0000/s1.
What are the key properties of 4-[[5-amino-1-[6-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-(methylamino)-6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-propan-2-yl-6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;(2S)-2-[[6-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]propanoic acid?
4-[[5-amino-1-[6-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-(methylamino)-6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-propan-2-yl-6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;(2S)-2-[[6-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 1728.94 g/mol, XLogP of 0.51, 28 rotatable bonds, 21 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-amino-1-[6-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-(methylamino)-6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-propan-2-yl-6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;(2S)-2-[[6-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 159617462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).