4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3,5-triazin-2-amine;4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3,5-triazin-2-amine;(2S)-3-[4-[[4-[(3R)-4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propane-1,2-diol

C85H101FN30O4S — CID 158275731

About 4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3,5-triazin-2-amine;4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3,5-triazin-2-amine;(2S)-3-[4-[[4-[(3R)-4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propane-1,2-diol

4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3,5-triazin-2-amine;4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3,5-triazin-2-amine;(2S)-3-[4-[[4-[(3R)-4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propane-1,2-diol (PubChem CID 158275731) has the molecular formula C85H101FN30O4S and a molecular weight of 1658.01 g/mol. Its IUPAC name is 4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3,5-triazin-2-amine;4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3,5-triazin-2-amine;(2S)-3-[4-[[4-[(3R)-4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propane-1,2-diol.

Molecular Properties

• Compound Name: 4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3,5-triazin-2-amine;4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3,5-triazin-2-amine;(2S)-3-[4-[[4-[(3R)-4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propane-1,2-diol
• PubChem CID: 158275731
• Molecular Formula: C85H101FN30O4S
• Molecular Weight: 1658.01 g/mol
• Exact Mass: 1656.83
• IUPAC Name: 4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3,5-triazin-2-amine;4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3,5-triazin-2-amine;(2S)-3-[4-[[4-[(3R)-4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propane-1,2-diol
• SMILES: CN1CCC[C@@H]1COc1ccc(Nc2ncnc(N3CCN(c4ncc(Cc5ccccc5)c(N)n4)CC3)n2)cc1.CN1CCC[C@H]1COc1ccc(Nc2ncnc(N3CCN(c4ncc(Cc5ccccc5)c(N)n4)CC3)n2)cc1.Cc1c(Nc2ncnc(N3CCN(c4ncc(Sc5ccccc5F)cn4)[C@H](C)C3)n2)cnn1C[C@H](O)CO
• InChI: InChI=1S/2C30H36N10O.C25H29FN10O2S/c2*1-38-13-5-8-25(38)20-41-26-11-9-24(10-12-26)35-28-33-21-34-30(37-28)40-16-14-39(15-17-40)29-32-19-23(27(31)36-29)18-22-6-3-2-4-7-22;1-16-12-34(7-8-35(16)24-27-9-19(10-28-24)39-22-6-4-3-5-20(22)26)25-30-15-29-23(33-25)32-21-11-31-36(17(21)2)13-18(38)14-37/h2*2-4,6-7,9-12,19,21,25H,5,8,13-18,20H2,1H3,(H2,31,32,36)(H,33,34,35,37);3-6,9-11,15-16,18,37-38H,7-8,12-14H2,1-2H3,(H,29,30,32,33)/t2*25-;16-,18+/m101/s1
• InChIKey: GJOSNRVQWVRCQD-WLNOLPMJSA-N
• XLogP: 9.02
• TPSA: 384.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 35
• Rotatable Bonds: 27
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1658.01
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3,5-triazin-2-amine;4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3,5-triazin-2-amine;(2S)-3-[4-[[4-[(3R)-4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propane-1,2-diol?

The IUPAC name of 4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3,5-triazin-2-amine;4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3,5-triazin-2-amine;(2S)-3-[4-[[4-[(3R)-4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propane-1,2-diol (CID 158275731) is 4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3,5-triazin-2-amine;4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3,5-triazin-2-amine;(2S)-3-[4-[[4-[(3R)-4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propane-1,2-diol.

What is the SMILES notation for 4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3,5-triazin-2-amine;4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3,5-triazin-2-amine;(2S)-3-[4-[[4-[(3R)-4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propane-1,2-diol?

The canonical SMILES for 4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3,5-triazin-2-amine;4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3,5-triazin-2-amine;(2S)-3-[4-[[4-[(3R)-4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propane-1,2-diol is CN1CCC[C@@H]1COc1ccc(Nc2ncnc(N3CCN(c4ncc(Cc5ccccc5)c(N)n4)CC3)n2)cc1.CN1CCC[C@H]1COc1ccc(Nc2ncnc(N3CCN(c4ncc(Cc5ccccc5)c(N)n4)CC3)n2)cc1.Cc1c(Nc2ncnc(N3CCN(c4ncc(Sc5ccccc5F)cn4)[C@H](C)C3)n2)cnn1C[C@H](O)CO.

What is the InChIKey of 4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3,5-triazin-2-amine;4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3,5-triazin-2-amine;(2S)-3-[4-[[4-[(3R)-4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propane-1,2-diol?

The InChIKey is GJOSNRVQWVRCQD-WLNOLPMJSA-N. The full InChI is InChI=1S/2C30H36N10O.C25H29FN10O2S/c2*1-38-13-5-8-25(38)20-41-26-11-9-24(10-12-26)35-28-33-21-34-30(37-28)40-16-14-39(15-17-40)29-32-19-23(27(31)36-29)18-22-6-3-2-4-7-22;1-16-12-34(7-8-35(16)24-27-9-19(10-28-24)39-22-6-4-3-5-20(22)26)25-30-15-29-23(33-25)32-21-11-31-36(17(21)2)13-18(38)14-37/h2*2-4,6-7,9-12,19,21,25H,5,8,13-18,20H2,1H3,(H2,31,32,36)(H,33,34,35,37);3-6,9-11,15-16,18,37-38H,7-8,12-14H2,1-2H3,(H,29,30,32,33)/t2*25-;16-,18+/m101/s1.

What are the key properties of 4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3,5-triazin-2-amine;4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3,5-triazin-2-amine;(2S)-3-[4-[[4-[(3R)-4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propane-1,2-diol?

4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3,5-triazin-2-amine;4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3,5-triazin-2-amine;(2S)-3-[4-[[4-[(3R)-4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propane-1,2-diol has a molecular weight of 1658.01 g/mol, XLogP of 9.02, 27 rotatable bonds, 7 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3,5-triazin-2-amine;4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3,5-triazin-2-amine;(2S)-3-[4-[[4-[(3R)-4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-1,3,5-triazin-2-yl]amino]-5-methylpyrazol-1-yl]propane-1,2-diol is sourced from PubChem (CID 158275731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).