2-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[(4-fluoropiperidin-4-yl)methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine;N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2,2-dioxo-3,4-dihydro-1H-2λ6,3-benzothiazin-6-amine;N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-4-[4-[5-(phenoxymethyl)pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-amine

C107H122F2N40O5S — CID 159460901

About 2-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[(4-fluoropiperidin-4-yl)methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine;N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2,2-dioxo-3,4-dihydro-1H-2λ6,3-benzothiazin-6-amine;N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-4-[4-[5-(phenoxymethyl)pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-amine

2-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[(4-fluoropiperidin-4-yl)methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine;N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2,2-dioxo-3,4-dihydro-1H-2λ6,3-benzothiazin-6-amine;N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-4-[4-[5-(phenoxymethyl)pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-amine (PubChem CID 159460901) has the molecular formula C107H122F2N40O5S and a molecular weight of 2118.49 g/mol. Its IUPAC name is 2-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[(4-fluoropiperidin-4-yl)methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine;N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2,2-dioxo-3,4-dihydro-1H-2λ6,3-benzothiazin-6-amine;N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-4-[4-[5-(phenoxymethyl)pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: 2-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[(4-fluoropiperidin-4-yl)methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine;N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2,2-dioxo-3,4-dihydro-1H-2λ6,3-benzothiazin-6-amine;N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-4-[4-[5-(phenoxymethyl)pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-amine
• PubChem CID: 159460901
• Molecular Formula: C107H122F2N40O5S
• Molecular Weight: 2118.49 g/mol
• Exact Mass: 2117.02
• IUPAC Name: 2-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[(4-fluoropiperidin-4-yl)methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine;N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2,2-dioxo-3,4-dihydro-1H-2λ6,3-benzothiazin-6-amine;N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-4-[4-[5-(phenoxymethyl)pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-amine
• SMILES: CC(C)(O)c1ccc(Nc2ncnc(N3CCN(c4ncc([C@@](C)(N)c5ccc(F)cc5)cn4)CC3)n2)cc1.FC1(Cn2cc(Nc3ncnc(N4CCN(c5ncc(Cc6ccccc6)cn5)CC4)n3)cn2)CCNCC1.O=S1(=O)Cc2ccc(Nc3ncnc(N4CCN(c5ncc(Cc6ccccc6)cn5)CC4)n3)cc2CN1.c1ccc(OCc2cnc(N3CCN(c4ncnc(Nc5cnn(C[C@@H]6CNCCO6)c5)n4)CC3)nc2)cc1
• InChI: InChI=1S/C28H32FN9O.C27H32FN11.C26H31N11O2.C26H27N9O2S/c1-27(2,39)19-6-10-23(11-7-19)35-24-33-18-34-26(36-24)38-14-12-37(13-15-38)25-31-16-21(17-32-25)28(3,30)20-4-8-22(29)9-5-20;28-27(6-8-29-9-7-27)19-39-18-23(17-34-39)35-24-32-20-33-26(36-24)38-12-10-37(11-13-38)25-30-15-22(16-31-25)14-21-4-2-1-3-5-21;1-2-4-22(5-3-1)39-18-20-12-28-25(29-13-20)35-7-9-36(10-8-35)26-31-19-30-24(34-26)33-21-14-32-37(16-21)17-23-15-27-6-11-38-23;36-38(37)17-21-6-7-23(13-22(21)16-31-38)32-24-29-18-30-26(33-24)35-10-8-34(9-11-35)25-27-14-20(15-28-25)12-19-4-2-1-3-5-19/h4-11,16-18,39H,12-15,30H2,1-3H3,(H,33,34,35,36);1-5,15-18,20,29H,6-14,19H2,(H,32,33,35,36);1-5,12-14,16,19,23,27H,6-11,15,17-18H2,(H,30,31,33,34);1-7,13-15,18,31H,8-12,16-17H2,(H,29,30,32,33)/t28-;;23-;/m0.0./s1
• InChIKey: LUOUEERZAGCRNX-NCPLAUBQSA-N
• XLogP: 9.68
• TPSA: 502.42 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 44
• Rotatable Bonds: 30
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2118.49
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	44

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[(4-fluoropiperidin-4-yl)methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine;N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2,2-dioxo-3,4-dihydro-1H-2λ6,3-benzothiazin-6-amine;N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-4-[4-[5-(phenoxymethyl)pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-amine?

The IUPAC name of 2-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[(4-fluoropiperidin-4-yl)methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine;N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2,2-dioxo-3,4-dihydro-1H-2λ6,3-benzothiazin-6-amine;N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-4-[4-[5-(phenoxymethyl)pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-amine (CID 159460901) is 2-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[(4-fluoropiperidin-4-yl)methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine;N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2,2-dioxo-3,4-dihydro-1H-2λ6,3-benzothiazin-6-amine;N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-4-[4-[5-(phenoxymethyl)pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-amine.

What is the SMILES notation for 2-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[(4-fluoropiperidin-4-yl)methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine;N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2,2-dioxo-3,4-dihydro-1H-2λ6,3-benzothiazin-6-amine;N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-4-[4-[5-(phenoxymethyl)pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-amine?

The canonical SMILES for 2-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[(4-fluoropiperidin-4-yl)methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine;N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2,2-dioxo-3,4-dihydro-1H-2λ6,3-benzothiazin-6-amine;N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-4-[4-[5-(phenoxymethyl)pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-amine is CC(C)(O)c1ccc(Nc2ncnc(N3CCN(c4ncc([C@@](C)(N)c5ccc(F)cc5)cn4)CC3)n2)cc1.FC1(Cn2cc(Nc3ncnc(N4CCN(c5ncc(Cc6ccccc6)cn5)CC4)n3)cn2)CCNCC1.O=S1(=O)Cc2ccc(Nc3ncnc(N4CCN(c5ncc(Cc6ccccc6)cn5)CC4)n3)cc2CN1.c1ccc(OCc2cnc(N3CCN(c4ncnc(Nc5cnn(C[C@@H]6CNCCO6)c5)n4)CC3)nc2)cc1.

What is the InChIKey of 2-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[(4-fluoropiperidin-4-yl)methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine;N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2,2-dioxo-3,4-dihydro-1H-2λ6,3-benzothiazin-6-amine;N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-4-[4-[5-(phenoxymethyl)pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-amine?

The InChIKey is LUOUEERZAGCRNX-NCPLAUBQSA-N. The full InChI is InChI=1S/C28H32FN9O.C27H32FN11.C26H31N11O2.C26H27N9O2S/c1-27(2,39)19-6-10-23(11-7-19)35-24-33-18-34-26(36-24)38-14-12-37(13-15-38)25-31-16-21(17-32-25)28(3,30)20-4-8-22(29)9-5-20;28-27(6-8-29-9-7-27)19-39-18-23(17-34-39)35-24-32-20-33-26(36-24)38-12-10-37(11-13-38)25-30-15-22(16-31-25)14-21-4-2-1-3-5-21;1-2-4-22(5-3-1)39-18-20-12-28-25(29-13-20)35-7-9-36(10-8-35)26-31-19-30-24(34-26)33-21-14-32-37(16-21)17-23-15-27-6-11-38-23;36-38(37)17-21-6-7-23(13-22(21)16-31-38)32-24-29-18-30-26(33-24)35-10-8-34(9-11-35)25-27-14-20(15-28-25)12-19-4-2-1-3-5-19/h4-11,16-18,39H,12-15,30H2,1-3H3,(H,33,34,35,36);1-5,15-18,20,29H,6-14,19H2,(H,32,33,35,36);1-5,12-14,16,19,23,27H,6-11,15,17-18H2,(H,30,31,33,34);1-7,13-15,18,31H,8-12,16-17H2,(H,29,30,32,33)/t28-;;23-;/m0.0./s1.

What are the key properties of 2-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[(4-fluoropiperidin-4-yl)methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine;N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2,2-dioxo-3,4-dihydro-1H-2λ6,3-benzothiazin-6-amine;N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-4-[4-[5-(phenoxymethyl)pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-amine?

2-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[(4-fluoropiperidin-4-yl)methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine;N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2,2-dioxo-3,4-dihydro-1H-2λ6,3-benzothiazin-6-amine;N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-4-[4-[5-(phenoxymethyl)pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-amine has a molecular weight of 2118.49 g/mol, XLogP of 9.68, 30 rotatable bonds, 9 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[(4-fluoropiperidin-4-yl)methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine;N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2,2-dioxo-3,4-dihydro-1H-2λ6,3-benzothiazin-6-amine;N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-4-[4-[5-(phenoxymethyl)pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 159460901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).