4-[[5-amino-1-[5-methoxy-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-prop-2-enyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide

C68H86N40O9S4 — CID 160550234

About 4-[[5-amino-1-[5-methoxy-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-prop-2-enyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide

4-[[5-amino-1-[5-methoxy-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-prop-2-enyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide (PubChem CID 160550234) has the molecular formula C68H86N40O9S4 and a molecular weight of 1735.97 g/mol. Its IUPAC name is 4-[[5-amino-1-[5-methoxy-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-prop-2-enyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[5-amino-1-[5-methoxy-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-prop-2-enyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide
• PubChem CID: 160550234
• Molecular Formula: C68H86N40O9S4
• Molecular Weight: 1735.97 g/mol
• Exact Mass: 1734.64
• IUPAC Name: 4-[[5-amino-1-[5-methoxy-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-prop-2-enyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide
• SMILES: C=CCc1c(NC2CCNC2)ncnc1-n1nc(Nc2ccc(S(N)(=O)=O)cc2)nc1N.COc1c(NC2CCNC2)ncnc1-n1nc(Nc2ccc(S(N)(=O)=O)cc2)nc1N.Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1cc(N[C@@H]2CCNC2)ncn1.Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1cc(N[C@H]2CCNC2)ncn1
• InChI: InChI=1S/C19H24N10O2S.C17H22N10O3S.2C16H20N10O2S/c1-2-3-15-16(25-13-8-9-22-10-13)23-11-24-17(15)29-18(20)27-19(28-29)26-12-4-6-14(7-5-12)32(21,30)31;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;2*17-15-24-16(23-10-1-3-12(4-2-10)29(18,27)28)25-26(15)14-7-13(20-9-21-14)22-11-5-6-19-8-11/h2,4-7,11,13,22H,1,3,8-10H2,(H2,21,30,31)(H,23,24,25)(H3,20,26,27,28);2-5,9,11,20H,6-8H2,1H3,(H2,19,28,29)(H,21,22,23)(H3,18,24,25,26);2*1-4,7,9,11,19H,5-6,8H2,(H2,18,27,28)(H,20,21,22)(H3,17,23,24,25)/t;;2*11-/m..10/s1
• InChIKey: QXYSHMREVZOLBM-ZXJAGDCASA-N
• XLogP: -0.05
• TPSA: 724.27 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 45
• Rotatable Bonds: 27
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1735.97
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-1-[5-methoxy-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-prop-2-enyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?

The IUPAC name of 4-[[5-amino-1-[5-methoxy-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-prop-2-enyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide (CID 160550234) is 4-[[5-amino-1-[5-methoxy-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-prop-2-enyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide.

What is the SMILES notation for 4-[[5-amino-1-[5-methoxy-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-prop-2-enyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?

The canonical SMILES for 4-[[5-amino-1-[5-methoxy-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-prop-2-enyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide is C=CCc1c(NC2CCNC2)ncnc1-n1nc(Nc2ccc(S(N)(=O)=O)cc2)nc1N.COc1c(NC2CCNC2)ncnc1-n1nc(Nc2ccc(S(N)(=O)=O)cc2)nc1N.Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1cc(N[C@@H]2CCNC2)ncn1.Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1cc(N[C@H]2CCNC2)ncn1.

What is the InChIKey of 4-[[5-amino-1-[5-methoxy-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-prop-2-enyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?

The InChIKey is QXYSHMREVZOLBM-ZXJAGDCASA-N. The full InChI is InChI=1S/C19H24N10O2S.C17H22N10O3S.2C16H20N10O2S/c1-2-3-15-16(25-13-8-9-22-10-13)23-11-24-17(15)29-18(20)27-19(28-29)26-12-4-6-14(7-5-12)32(21,30)31;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;2*17-15-24-16(23-10-1-3-12(4-2-10)29(18,27)28)25-26(15)14-7-13(20-9-21-14)22-11-5-6-19-8-11/h2,4-7,11,13,22H,1,3,8-10H2,(H2,21,30,31)(H,23,24,25)(H3,20,26,27,28);2-5,9,11,20H,6-8H2,1H3,(H2,19,28,29)(H,21,22,23)(H3,18,24,25,26);2*1-4,7,9,11,19H,5-6,8H2,(H2,18,27,28)(H,20,21,22)(H3,17,23,24,25)/t;;2*11-/m..10/s1.

What are the key properties of 4-[[5-amino-1-[5-methoxy-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-prop-2-enyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?

4-[[5-amino-1-[5-methoxy-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-prop-2-enyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide has a molecular weight of 1735.97 g/mol, XLogP of -0.05, 27 rotatable bonds, 20 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-amino-1-[5-methoxy-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-prop-2-enyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide is sourced from PubChem (CID 160550234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).