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

C68H85N39O8S4 — CID 158856941

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

3-[[5-amino-1-[6-(cyclopentylamino)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-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide (PubChem CID 158856941) has the molecular formula C68H85N39O8S4 and a molecular weight of 1704.96 g/mol. Its IUPAC name is 3-[[5-amino-1-[6-(cyclopentylamino)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-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-[[5-amino-1-[6-(cyclopentylamino)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-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide
• PubChem CID: 158856941
• Molecular Formula: C68H85N39O8S4
• Molecular Weight: 1704.96 g/mol
• Exact Mass: 1703.63
• IUPAC Name: 3-[[5-amino-1-[6-(cyclopentylamino)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-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide
• SMILES: C=CCc1c(NC2CCNC2)ncnc1-n1nc(Nc2ccc(S(N)(=O)=O)cc2)nc1N.Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1cc(NC2CCNC2)ncn1.Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1cc(N[C@H]2CCNC2)ncn1.Nc1nc(Nc2cccc(S(N)(=O)=O)c2)nn1-c1cc(NC2CCCC2)ncn1
• InChI: InChI=1S/C19H24N10O2S.C17H21N9O2S.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;18-16-24-17(23-12-6-3-7-13(8-12)29(19,27)28)25-26(16)15-9-14(20-10-21-15)22-11-4-1-2-5-11;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);3,6-11H,1-2,4-5H2,(H2,19,27,28)(H,20,21,22)(H3,18,23,24,25);2*1-4,7,9,11,19H,5-6,8H2,(H2,18,27,28)(H,20,21,22)(H3,17,23,24,25)/t;;11-;/m..0./s1
• InChIKey: JAEDXTOPTXNPPS-MCWBHULYSA-N
• XLogP: 1.53
• TPSA: 703.01 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 43
• Rotatable Bonds: 26
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1704.96
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[5-amino-1-[6-(cyclopentylamino)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-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide (CID 158856941) is 3-[[5-amino-1-[6-(cyclopentylamino)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-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide.

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

The canonical SMILES for 3-[[5-amino-1-[6-(cyclopentylamino)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-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide is C=CCc1c(NC2CCNC2)ncnc1-n1nc(Nc2ccc(S(N)(=O)=O)cc2)nc1N.Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1cc(NC2CCNC2)ncn1.Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1cc(N[C@H]2CCNC2)ncn1.Nc1nc(Nc2cccc(S(N)(=O)=O)c2)nn1-c1cc(NC2CCCC2)ncn1.

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

The InChIKey is JAEDXTOPTXNPPS-MCWBHULYSA-N. The full InChI is InChI=1S/C19H24N10O2S.C17H21N9O2S.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;18-16-24-17(23-12-6-3-7-13(8-12)29(19,27)28)25-26(16)15-9-14(20-10-21-15)22-11-4-1-2-5-11;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);3,6-11H,1-2,4-5H2,(H2,19,27,28)(H,20,21,22)(H3,18,23,24,25);2*1-4,7,9,11,19H,5-6,8H2,(H2,18,27,28)(H,20,21,22)(H3,17,23,24,25)/t;;11-;/m..0./s1.

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

3-[[5-amino-1-[6-(cyclopentylamino)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-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide has a molecular weight of 1704.96 g/mol, XLogP of 1.53, 26 rotatable bonds, 19 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-amino-1-[6-(cyclopentylamino)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-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide is sourced from PubChem (CID 158856941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).