4-[[5-amino-1-[6-[[(1S)-2-amino-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(cyclohexylmethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide

C72H85N37O9S5 — CID 160603629

About 4-[[5-amino-1-[6-[[(1S)-2-amino-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(cyclohexylmethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide

4-[[5-amino-1-[6-[[(1S)-2-amino-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(cyclohexylmethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide (PubChem CID 160603629) has the molecular formula C72H85N37O9S5 and a molecular weight of 1773.06 g/mol. Its IUPAC name is 4-[[5-amino-1-[6-[[(1S)-2-amino-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(cyclohexylmethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[5-amino-1-[6-[[(1S)-2-amino-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(cyclohexylmethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide
• PubChem CID: 160603629
• Molecular Formula: C72H85N37O9S5
• Molecular Weight: 1773.06 g/mol
• Exact Mass: 1771.59
• IUPAC Name: 4-[[5-amino-1-[6-[[(1S)-2-amino-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(cyclohexylmethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide
• SMILES: COCC(C)Nc1cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)ncn1.NC[C@@H](Nc1cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)ncn1)c1ccccc1.Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1cc(NCC2CCCCC2)ncn1.Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1cc(NCc2cccs2)ncn1
• InChI: InChI=1S/C20H22N10O2S.C19H25N9O2S.C17H17N9O2S2.C16H21N9O3S/c21-11-16(13-4-2-1-3-5-13)27-17-10-18(25-12-24-17)30-19(22)28-20(29-30)26-14-6-8-15(9-7-14)33(23,31)32;20-18-26-19(25-14-6-8-15(9-7-14)31(21,29)30)27-28(18)17-10-16(23-12-24-17)22-11-13-4-2-1-3-5-13;18-16-24-17(23-11-3-5-13(6-4-11)30(19,27)28)25-26(16)15-8-14(21-10-22-15)20-9-12-2-1-7-29-12;1-10(8-28-2)21-13-7-14(20-9-19-13)25-15(17)23-16(24-25)22-11-3-5-12(6-4-11)29(18,26)27/h1-10,12,16H,11,21H2,(H2,23,31,32)(H,24,25,27)(H3,22,26,28,29);6-10,12-13H,1-5,11H2,(H2,21,29,30)(H,22,23,24)(H3,20,25,26,27);1-8,10H,9H2,(H2,19,27,28)(H,20,21,22)(H3,18,23,24,25);3-7,9-10H,8H2,1-2H3,(H2,18,26,27)(H,19,20,21)(H3,17,22,23,24)/t16-;;;/m1.../s1
• InChIKey: REPCUWLCWDJTRR-UFRNLTNDSA-N
• XLogP: 5.35
• TPSA: 702.17 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 43
• Rotatable Bonds: 30
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1773.06
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	43

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-1-[6-[[(1S)-2-amino-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(cyclohexylmethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?

The IUPAC name of 4-[[5-amino-1-[6-[[(1S)-2-amino-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(cyclohexylmethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide (CID 160603629) is 4-[[5-amino-1-[6-[[(1S)-2-amino-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(cyclohexylmethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide.

What is the SMILES notation for 4-[[5-amino-1-[6-[[(1S)-2-amino-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(cyclohexylmethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?

The canonical SMILES for 4-[[5-amino-1-[6-[[(1S)-2-amino-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(cyclohexylmethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide is COCC(C)Nc1cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)ncn1.NC[C@@H](Nc1cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)ncn1)c1ccccc1.Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1cc(NCC2CCCCC2)ncn1.Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1cc(NCc2cccs2)ncn1.

What is the InChIKey of 4-[[5-amino-1-[6-[[(1S)-2-amino-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(cyclohexylmethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?

The InChIKey is REPCUWLCWDJTRR-UFRNLTNDSA-N. The full InChI is InChI=1S/C20H22N10O2S.C19H25N9O2S.C17H17N9O2S2.C16H21N9O3S/c21-11-16(13-4-2-1-3-5-13)27-17-10-18(25-12-24-17)30-19(22)28-20(29-30)26-14-6-8-15(9-7-14)33(23,31)32;20-18-26-19(25-14-6-8-15(9-7-14)31(21,29)30)27-28(18)17-10-16(23-12-24-17)22-11-13-4-2-1-3-5-13;18-16-24-17(23-11-3-5-13(6-4-11)30(19,27)28)25-26(16)15-8-14(21-10-22-15)20-9-12-2-1-7-29-12;1-10(8-28-2)21-13-7-14(20-9-19-13)25-15(17)23-16(24-25)22-11-3-5-12(6-4-11)29(18,26)27/h1-10,12,16H,11,21H2,(H2,23,31,32)(H,24,25,27)(H3,22,26,28,29);6-10,12-13H,1-5,11H2,(H2,21,29,30)(H,22,23,24)(H3,20,25,26,27);1-8,10H,9H2,(H2,19,27,28)(H,20,21,22)(H3,18,23,24,25);3-7,9-10H,8H2,1-2H3,(H2,18,26,27)(H,19,20,21)(H3,17,22,23,24)/t16-;;;/m1.../s1.

What are the key properties of 4-[[5-amino-1-[6-[[(1S)-2-amino-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(cyclohexylmethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?

4-[[5-amino-1-[6-[[(1S)-2-amino-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(cyclohexylmethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide has a molecular weight of 1773.06 g/mol, XLogP of 5.35, 30 rotatable bonds, 17 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-amino-1-[6-[[(1S)-2-amino-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(cyclohexylmethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide is sourced from PubChem (CID 160603629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).