4-N-benzyl-2-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-(4-methyl-1,4-diazepan-1-yl)-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine

C122H131N39O5 — CID 158134890

About 4-N-benzyl-2-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-(4-methyl-1,4-diazepan-1-yl)-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine

4-N-benzyl-2-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-(4-methyl-1,4-diazepan-1-yl)-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine (PubChem CID 158134890) has the molecular formula C122H131N39O5 and a molecular weight of 2223.66 g/mol. Its IUPAC name is 4-N-benzyl-2-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-(4-methyl-1,4-diazepan-1-yl)-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-benzyl-2-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-(4-methyl-1,4-diazepan-1-yl)-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
• PubChem CID: 158134890
• Molecular Formula: C122H131N39O5
• Molecular Weight: 2223.66 g/mol
• Exact Mass: 2222.12
• IUPAC Name: 4-N-benzyl-2-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-(4-methyl-1,4-diazepan-1-yl)-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
• SMILES: C1=C(c2ccco2)CN=C1Nc1nc(NCc2ccccc2)nc(N2CCCC2)n1.C1=C(c2ccco2)CN=C1Nc1nc(NCc2ccccc2)nc(N2CCN(c3ccccc3)CC2)n1.C1=C(c2ccco2)CN=C1Nc1nc(NCc2ccccc2)nc(N2CCN(c3ccncc3)CC2)n1.C1=C(c2ccco2)CN=C1Nc1nc(NCc2ccccc2)nc(N2CCOCC2)n1.CN1CCCN(c2nc(NCc3ccccc3)nc(NC3=NCC(C4CC4)=C3)n2)CC1
• InChI: InChI=1S/C28H28N8O.C27H27N9O.C23H30N8.C22H23N7O2.C22H23N7O/c1-3-8-21(9-4-1)19-30-26-32-27(31-25-18-22(20-29-25)24-12-7-17-37-24)34-28(33-26)36-15-13-35(14-16-36)23-10-5-2-6-11-23;1-2-5-20(6-3-1)18-30-25-32-26(31-24-17-21(19-29-24)23-7-4-16-37-23)34-27(33-25)36-14-12-35(13-15-36)22-8-10-28-11-9-22;1-30-10-5-11-31(13-12-30)23-28-21(25-15-17-6-3-2-4-7-17)27-22(29-23)26-20-14-19(16-24-20)18-8-9-18;1-2-5-16(6-3-1)14-24-20-26-21(28-22(27-20)29-8-11-30-12-9-29)25-19-13-17(15-23-19)18-7-4-10-31-18;1-2-7-16(8-3-1)14-24-20-26-21(28-22(27-20)29-10-4-5-11-29)25-19-13-17(15-23-19)18-9-6-12-30-18/h1-12,17-18H,13-16,19-20H2,(H2,29,30,31,32,33,34);1-11,16-17H,12-15,18-19H2,(H2,29,30,31,32,33,34);2-4,6-7,14,18H,5,8-13,15-16H2,1H3,(H2,24,25,26,27,28,29);1-7,10,13H,8-9,11-12,14-15H2,(H2,23,24,25,26,27,28);1-3,6-9,12-13H,4-5,10-11,14-15H2,(H2,23,24,25,26,27,28)
• InChIKey: FTFPECIEIRCXED-UHFFFAOYSA-N
• XLogP: 17.21
• TPSA: 476.05 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 44
• Rotatable Bonds: 32
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2223.66
LogP ≤ 5	17.21
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	44

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-2-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-(4-methyl-1,4-diazepan-1-yl)-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?

The IUPAC name of 4-N-benzyl-2-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-(4-methyl-1,4-diazepan-1-yl)-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine (CID 158134890) is 4-N-benzyl-2-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-(4-methyl-1,4-diazepan-1-yl)-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 4-N-benzyl-2-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-(4-methyl-1,4-diazepan-1-yl)-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 4-N-benzyl-2-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-(4-methyl-1,4-diazepan-1-yl)-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine is C1=C(c2ccco2)CN=C1Nc1nc(NCc2ccccc2)nc(N2CCCC2)n1.C1=C(c2ccco2)CN=C1Nc1nc(NCc2ccccc2)nc(N2CCN(c3ccccc3)CC2)n1.C1=C(c2ccco2)CN=C1Nc1nc(NCc2ccccc2)nc(N2CCN(c3ccncc3)CC2)n1.C1=C(c2ccco2)CN=C1Nc1nc(NCc2ccccc2)nc(N2CCOCC2)n1.CN1CCCN(c2nc(NCc3ccccc3)nc(NC3=NCC(C4CC4)=C3)n2)CC1.

What is the InChIKey of 4-N-benzyl-2-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-(4-methyl-1,4-diazepan-1-yl)-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?

The InChIKey is FTFPECIEIRCXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N8O.C27H27N9O.C23H30N8.C22H23N7O2.C22H23N7O/c1-3-8-21(9-4-1)19-30-26-32-27(31-25-18-22(20-29-25)24-12-7-17-37-24)34-28(33-26)36-15-13-35(14-16-36)23-10-5-2-6-11-23;1-2-5-20(6-3-1)18-30-25-32-26(31-24-17-21(19-29-24)23-7-4-16-37-23)34-27(33-25)36-14-12-35(13-15-36)22-8-10-28-11-9-22;1-30-10-5-11-31(13-12-30)23-28-21(25-15-17-6-3-2-4-7-17)27-22(29-23)26-20-14-19(16-24-20)18-8-9-18;1-2-5-16(6-3-1)14-24-20-26-21(28-22(27-20)29-8-11-30-12-9-29)25-19-13-17(15-23-19)18-7-4-10-31-18;1-2-7-16(8-3-1)14-24-20-26-21(28-22(27-20)29-10-4-5-11-29)25-19-13-17(15-23-19)18-9-6-12-30-18/h1-12,17-18H,13-16,19-20H2,(H2,29,30,31,32,33,34);1-11,16-17H,12-15,18-19H2,(H2,29,30,31,32,33,34);2-4,6-7,14,18H,5,8-13,15-16H2,1H3,(H2,24,25,26,27,28,29);1-7,10,13H,8-9,11-12,14-15H2,(H2,23,24,25,26,27,28);1-3,6-9,12-13H,4-5,10-11,14-15H2,(H2,23,24,25,26,27,28).

What are the key properties of 4-N-benzyl-2-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-(4-methyl-1,4-diazepan-1-yl)-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?

4-N-benzyl-2-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-(4-methyl-1,4-diazepan-1-yl)-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 2223.66 g/mol, XLogP of 17.21, 32 rotatable bonds, 10 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-benzyl-2-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-(4-methyl-1,4-diazepan-1-yl)-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine;4-N-benzyl-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 158134890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).