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

C68H88N40O8S4 — CID 160527390

IUPAC4-[[5-amino-1-[6-[(3S)-3-aminopyrrolidin-1-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-ethyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[2-methyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide
SMILESCCc1c(NC2CCNC2)ncnc1-n1nc(Nc2ccc(S(N)(=O)=O)cc2)nc1N.CN1CCN(c2cc(-n3nc(Nc4ccc(S(N)(=O)=O)cc4)nc3N)ncn2)CC1.Cc1nc(NC2CCNC2)cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)n1.Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1cc(N2CC[C@H](N)C2)ncn1
InChIInChI=1S/C18H24N10O2S.2C17H22N10O2S.C16H20N10O2S/c1-2-14-15(24-12-7-8-21-9-12)22-10-23-16(14)28-17(19)26-18(27-28)25-11-3-5-13(6-4-11)31(20,29)30;1-25-6-8-26(9-7-25)14-10-15(21-11-20-14)27-16(18)23-17(24-27)22-12-2-4-13(5-3-12)30(19,28)29;1-10-21-14(23-12-6-7-20-9-12)8-15(22-10)27-16(18)25-17(26-27)24-11-2-4-13(5-3-11)30(19,28)29;17-10-5-6-25(8-10)13-7-14(21-9-20-13)26-15(18)23-16(24-26)22-11-1-3-12(4-2-11)29(19,27)28/h3-6,10,12,21H,2,7-9H2,1H3,(H2,20,29,30)(H,22,23,24)(H3,19,25,26,27);2-5,10-11H,6-9H2,1H3,(H2,19,28,29)(H3,18,22,23,24);2-5,8,12,20H,6-7,9H2,1H3,(H2,19,28,29)(H,21,22,23)(H3,18,24,25,26);1-4,7,9-10H,5-6,8,17H2,(H2,19,27,28)(H3,18,22,23,24)/t;;;10-/m...0/s1
InChIKeyQVBWRBGRQCCLHO-XJTQBUAMSA-N
MW1721.99 g/mol
LogP-0.17
Rot. Bonds23

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

4-[[5-amino-1-[6-[(3S)-3-aminopyrrolidin-1-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-ethyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[2-methyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide (PubChem CID 160527390) has the molecular formula C68H88N40O8S4 and a molecular weight of 1721.99 g/mol. Its IUPAC name is 4-[[5-amino-1-[6-[(3S)-3-aminopyrrolidin-1-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-ethyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[2-methyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-amino-1-[6-[(3S)-3-aminopyrrolidin-1-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-ethyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[2-methyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide
PubChem CID160527390
Molecular FormulaC68H88N40O8S4
Molecular Weight1721.99 g/mol
Exact Mass1720.66
IUPAC Name4-[[5-amino-1-[6-[(3S)-3-aminopyrrolidin-1-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-ethyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[2-methyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide
SMILESCCc1c(NC2CCNC2)ncnc1-n1nc(Nc2ccc(S(N)(=O)=O)cc2)nc1N.CN1CCN(c2cc(-n3nc(Nc4ccc(S(N)(=O)=O)cc4)nc3N)ncn2)CC1.Cc1nc(NC2CCNC2)cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)n1.Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1cc(N2CC[C@H](N)C2)ncn1
InChIInChI=1S/C18H24N10O2S.2C17H22N10O2S.C16H20N10O2S/c1-2-14-15(24-12-7-8-21-9-12)22-10-23-16(14)28-17(19)26-18(27-28)25-11-3-5-13(6-4-11)31(20,29)30;1-25-6-8-26(9-7-25)14-10-15(21-11-20-14)27-16(18)23-17(24-27)22-12-2-4-13(5-3-12)30(19,28)29;1-10-21-14(23-12-6-7-20-9-12)8-15(22-10)27-16(18)25-17(26-27)24-11-2-4-13(5-3-11)30(19,28)29;17-10-5-6-25(8-10)13-7-14(21-9-20-13)26-15(18)23-16(24-26)22-11-1-3-12(4-2-11)29(19,27)28/h3-6,10,12,21H,2,7-9H2,1H3,(H2,20,29,30)(H,22,23,24)(H3,19,25,26,27);2-5,10-11H,6-9H2,1H3,(H2,19,28,29)(H3,18,22,23,24);2-5,8,12,20H,6-7,9H2,1H3,(H2,19,28,29)(H,21,22,23)(H3,18,24,25,26);1-4,7,9-10H,5-6,8,17H2,(H2,19,27,28)(H3,18,22,23,24)/t;;;10-/m...0/s1
InChIKeyQVBWRBGRQCCLHO-XJTQBUAMSA-N
XLogP-0.17
TPSA702.66 Ų
H-Bond Donors17
H-Bond Acceptors44
Rotatable Bonds23
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001721.99
LogP ≤ 5-0.17
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1044

Analyze 4-[[5-amino-1-[6-[(3S)-3-aminopyrrolidin-1-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-ethyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[2-methyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-1-[6-[(3S)-3-aminopyrrolidin-1-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-ethyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[2-methyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[5-amino-1-[6-[(3S)-3-aminopyrrolidin-1-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-ethyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[2-methyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide (CID 160527390) is 4-[[5-amino-1-[6-[(3S)-3-aminopyrrolidin-1-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-ethyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[2-methyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[5-amino-1-[6-[(3S)-3-aminopyrrolidin-1-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-ethyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[2-methyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[5-amino-1-[6-[(3S)-3-aminopyrrolidin-1-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-ethyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[2-methyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide is CCc1c(NC2CCNC2)ncnc1-n1nc(Nc2ccc(S(N)(=O)=O)cc2)nc1N.CN1CCN(c2cc(-n3nc(Nc4ccc(S(N)(=O)=O)cc4)nc3N)ncn2)CC1.Cc1nc(NC2CCNC2)cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)n1.Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1cc(N2CC[C@H](N)C2)ncn1.
What is the InChIKey of 4-[[5-amino-1-[6-[(3S)-3-aminopyrrolidin-1-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-ethyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[2-methyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?
The InChIKey is QVBWRBGRQCCLHO-XJTQBUAMSA-N. The full InChI is InChI=1S/C18H24N10O2S.2C17H22N10O2S.C16H20N10O2S/c1-2-14-15(24-12-7-8-21-9-12)22-10-23-16(14)28-17(19)26-18(27-28)25-11-3-5-13(6-4-11)31(20,29)30;1-25-6-8-26(9-7-25)14-10-15(21-11-20-14)27-16(18)23-17(24-27)22-12-2-4-13(5-3-12)30(19,28)29;1-10-21-14(23-12-6-7-20-9-12)8-15(22-10)27-16(18)25-17(26-27)24-11-2-4-13(5-3-11)30(19,28)29;17-10-5-6-25(8-10)13-7-14(21-9-20-13)26-15(18)23-16(24-26)22-11-1-3-12(4-2-11)29(19,27)28/h3-6,10,12,21H,2,7-9H2,1H3,(H2,20,29,30)(H,22,23,24)(H3,19,25,26,27);2-5,10-11H,6-9H2,1H3,(H2,19,28,29)(H3,18,22,23,24);2-5,8,12,20H,6-7,9H2,1H3,(H2,19,28,29)(H,21,22,23)(H3,18,24,25,26);1-4,7,9-10H,5-6,8,17H2,(H2,19,27,28)(H3,18,22,23,24)/t;;;10-/m...0/s1.
What are the key properties of 4-[[5-amino-1-[6-[(3S)-3-aminopyrrolidin-1-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-ethyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[2-methyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?
4-[[5-amino-1-[6-[(3S)-3-aminopyrrolidin-1-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-ethyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[2-methyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide has a molecular weight of 1721.99 g/mol, XLogP of -0.17, 23 rotatable bonds, 17 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-amino-1-[6-[(3S)-3-aminopyrrolidin-1-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-ethyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[2-methyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide is sourced from PubChem (CID 160527390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).