3-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-[(Z)-4-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl-piperidin-4-ylamino]-2-methylbut-1-enyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol

C54H66N10O2 — CID 143078412

About 3-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-[(Z)-4-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl-piperidin-4-ylamino]-2-methylbut-1-enyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol

3-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-[(Z)-4-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl-piperidin-4-ylamino]-2-methylbut-1-enyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol (PubChem CID 143078412) has the molecular formula C54H66N10O2 and a molecular weight of 887.19 g/mol. Its IUPAC name is 3-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-[(Z)-4-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl-piperidin-4-ylamino]-2-methylbut-1-enyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol.

Molecular Properties

• Compound Name: 3-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-[(Z)-4-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl-piperidin-4-ylamino]-2-methylbut-1-enyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
• PubChem CID: 143078412
• Molecular Formula: C54H66N10O2
• Molecular Weight: 887.19 g/mol
• Exact Mass: 886.54
• IUPAC Name: 3-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-[(Z)-4-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl-piperidin-4-ylamino]-2-methylbut-1-enyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
• SMILES: C/C(=C/c1ccc(CN2C[C@H](C)NC[C@@H]2C)cc1-c1ccnc(NCCc2cccc(O)c2)n1)CCN(Cc1cccc(-c2ccnc(NCCc3ccc(O)cc3)n2)c1)C1CCNCC1
• InChI: InChI=1S/C54H66N10O2/c1-38(22-29-63(47-18-23-55-24-19-47)36-43-7-4-8-46(31-43)51-20-27-58-53(61-51)56-25-16-41-11-14-48(65)15-12-41)30-45-13-10-44(37-64-35-39(2)60-34-40(64)3)33-50(45)52-21-28-59-54(62-52)57-26-17-42-6-5-9-49(66)32-42/h4-15,20-21,27-28,30-33,39-40,47,55,60,65-66H,16-19,22-26,29,34-37H2,1-3H3,(H,56,58,61)(H,57,59,62)/b38-30-/t39-,40-/m0/s1
• InChIKey: CMNFYDOYLPBWFQ-LFTHSURKSA-N
• XLogP: 8.55
• TPSA: 146.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	887.19
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-[(Z)-4-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl-piperidin-4-ylamino]-2-methylbut-1-enyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?

The IUPAC name of 3-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-[(Z)-4-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl-piperidin-4-ylamino]-2-methylbut-1-enyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol (CID 143078412) is 3-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-[(Z)-4-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl-piperidin-4-ylamino]-2-methylbut-1-enyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol.

What is the SMILES notation for 3-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-[(Z)-4-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl-piperidin-4-ylamino]-2-methylbut-1-enyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?

The canonical SMILES for 3-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-[(Z)-4-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl-piperidin-4-ylamino]-2-methylbut-1-enyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol is C/C(=C/c1ccc(CN2C[C@H](C)NC[C@@H]2C)cc1-c1ccnc(NCCc2cccc(O)c2)n1)CCN(Cc1cccc(-c2ccnc(NCCc3ccc(O)cc3)n2)c1)C1CCNCC1.

What is the InChIKey of 3-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-[(Z)-4-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl-piperidin-4-ylamino]-2-methylbut-1-enyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?

The InChIKey is CMNFYDOYLPBWFQ-LFTHSURKSA-N. The full InChI is InChI=1S/C54H66N10O2/c1-38(22-29-63(47-18-23-55-24-19-47)36-43-7-4-8-46(31-43)51-20-27-58-53(61-51)56-25-16-41-11-14-48(65)15-12-41)30-45-13-10-44(37-64-35-39(2)60-34-40(64)3)33-50(45)52-21-28-59-54(62-52)57-26-17-42-6-5-9-49(66)32-42/h4-15,20-21,27-28,30-33,39-40,47,55,60,65-66H,16-19,22-26,29,34-37H2,1-3H3,(H,56,58,61)(H,57,59,62)/b38-30-/t39-,40-/m0/s1.

What are the key properties of 3-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-[(Z)-4-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl-piperidin-4-ylamino]-2-methylbut-1-enyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?

3-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-[(Z)-4-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl-piperidin-4-ylamino]-2-methylbut-1-enyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol has a molecular weight of 887.19 g/mol, XLogP of 8.55, 19 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-[(Z)-4-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl-piperidin-4-ylamino]-2-methylbut-1-enyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol is sourced from PubChem (CID 143078412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).