tert-butyl (2S)-2-[[4-[[4-[4-[5-[hydroxy(phenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;[2-[4-[4-[[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]methyl]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanol;hydrochloride

C59H73ClN20O6 — CID 160957123

About tert-butyl (2S)-2-[[4-[[4-[4-[5-[hydroxy(phenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;[2-[4-[4-[[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]methyl]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanol;hydrochloride

tert-butyl (2S)-2-[[4-[[4-[4-[5-[hydroxy(phenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;[2-[4-[4-[[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]methyl]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanol;hydrochloride (PubChem CID 160957123) has the molecular formula C59H73ClN20O6 and a molecular weight of 1193.82 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-[[4-[4-[5-[hydroxy(phenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;[2-[4-[4-[[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]methyl]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanol;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[4-[[4-[4-[5-[hydroxy(phenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;[2-[4-[4-[[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]methyl]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanol;hydrochloride
• PubChem CID: 160957123
• Molecular Formula: C59H73ClN20O6
• Molecular Weight: 1193.82 g/mol
• Exact Mass: 1192.57
• IUPAC Name: tert-butyl (2S)-2-[[4-[[4-[4-[5-[hydroxy(phenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;[2-[4-[4-[[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]methyl]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanol;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1CCO[C@H](Cn2cc(Cc3ncnc(N4CCN(c5ncc(C(O)c6ccccc6)cn5)CC4)n3)cn2)C1.Cl.OC(c1ccccc1)c1cnc(N2CCN(c3ncnc(Cc4cnn(C[C@@H]5CNCCO5)c4)n3)CC2)nc1
• InChI: InChI=1S/C32H40N10O4.C27H32N10O2.ClH/c1-32(2,3)46-31(44)41-13-14-45-26(20-41)21-42-19-23(16-37-42)15-27-35-22-36-30(38-27)40-11-9-39(10-12-40)29-33-17-25(18-34-29)28(43)24-7-5-4-6-8-24;38-25(21-4-2-1-3-5-21)22-14-29-26(30-15-22)35-7-9-36(10-8-35)27-32-19-31-24(34-27)12-20-13-33-37(17-20)18-23-16-28-6-11-39-23;/h4-8,16-19,22,26,28,43H,9-15,20-21H2,1-3H3;1-5,13-15,17,19,23,25,28,38H,6-12,16,18H2;1H/t26-,28?;23-,25?;/m00./s1
• InChIKey: NPTCVRZDGIZCDT-WJZCUYPVSA-N
• XLogP: 3.76
• TPSA: 277.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 16
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1193.82
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-[[4-[4-[5-[hydroxy(phenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;[2-[4-[4-[[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]methyl]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanol;hydrochloride?

The IUPAC name of tert-butyl (2S)-2-[[4-[[4-[4-[5-[hydroxy(phenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;[2-[4-[4-[[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]methyl]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanol;hydrochloride (CID 160957123) is tert-butyl (2S)-2-[[4-[[4-[4-[5-[hydroxy(phenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;[2-[4-[4-[[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]methyl]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanol;hydrochloride.

What is the SMILES notation for tert-butyl (2S)-2-[[4-[[4-[4-[5-[hydroxy(phenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;[2-[4-[4-[[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]methyl]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanol;hydrochloride?

The canonical SMILES for tert-butyl (2S)-2-[[4-[[4-[4-[5-[hydroxy(phenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;[2-[4-[4-[[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]methyl]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanol;hydrochloride is CC(C)(C)OC(=O)N1CCO[C@H](Cn2cc(Cc3ncnc(N4CCN(c5ncc(C(O)c6ccccc6)cn5)CC4)n3)cn2)C1.Cl.OC(c1ccccc1)c1cnc(N2CCN(c3ncnc(Cc4cnn(C[C@@H]5CNCCO5)c4)n3)CC2)nc1.

What is the InChIKey of tert-butyl (2S)-2-[[4-[[4-[4-[5-[hydroxy(phenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;[2-[4-[4-[[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]methyl]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanol;hydrochloride?

The InChIKey is NPTCVRZDGIZCDT-WJZCUYPVSA-N. The full InChI is InChI=1S/C32H40N10O4.C27H32N10O2.ClH/c1-32(2,3)46-31(44)41-13-14-45-26(20-41)21-42-19-23(16-37-42)15-27-35-22-36-30(38-27)40-11-9-39(10-12-40)29-33-17-25(18-34-29)28(43)24-7-5-4-6-8-24;38-25(21-4-2-1-3-5-21)22-14-29-26(30-15-22)35-7-9-36(10-8-35)27-32-19-31-24(34-27)12-20-13-33-37(17-20)18-23-16-28-6-11-39-23;/h4-8,16-19,22,26,28,43H,9-15,20-21H2,1-3H3;1-5,13-15,17,19,23,25,28,38H,6-12,16,18H2;1H/t26-,28?;23-,25?;/m00./s1.

What are the key properties of tert-butyl (2S)-2-[[4-[[4-[4-[5-[hydroxy(phenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;[2-[4-[4-[[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]methyl]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanol;hydrochloride?

tert-butyl (2S)-2-[[4-[[4-[4-[5-[hydroxy(phenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;[2-[4-[4-[[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]methyl]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanol;hydrochloride has a molecular weight of 1193.82 g/mol, XLogP of 3.76, 16 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[4-[[4-[4-[5-[hydroxy(phenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;[2-[4-[4-[[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]methyl]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanol;hydrochloride is sourced from PubChem (CID 160957123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).