(3-methyloxetan-3-yl)-[4-[[4-[4-[5-[[4-[3-[[2-[4-[4-[[6-[(3S)-piperidin-3-yl]oxy-3-pyridinyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]phenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]methanol

C57H62N18O3 — CID 126647842

About (3-methyloxetan-3-yl)-[4-[[4-[4-[5-[[4-[3-[[2-[4-[4-[[6-[(3S)-piperidin-3-yl]oxy-3-pyridinyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]phenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]methanol

(3-methyloxetan-3-yl)-[4-[[4-[4-[5-[[4-[3-[[2-[4-[4-[[6-[(3S)-piperidin-3-yl]oxy-3-pyridinyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]phenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]methanol (PubChem CID 126647842) has the molecular formula C57H62N18O3 and a molecular weight of 1047.25 g/mol. Its IUPAC name is (3-methyloxetan-3-yl)-[4-[[4-[4-[5-[[4-[3-[[2-[4-[4-[[6-[(3S)-piperidin-3-yl]oxy-3-pyridinyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]phenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]methanol.

Molecular Properties

• Compound Name: (3-methyloxetan-3-yl)-[4-[[4-[4-[5-[[4-[3-[[2-[4-[4-[[6-[(3S)-piperidin-3-yl]oxy-3-pyridinyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]phenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]methanol
• PubChem CID: 126647842
• Molecular Formula: C57H62N18O3
• Molecular Weight: 1047.25 g/mol
• Exact Mass: 1046.53
• IUPAC Name: (3-methyloxetan-3-yl)-[4-[[4-[4-[5-[[4-[3-[[2-[4-[4-[[6-[(3S)-piperidin-3-yl]oxy-3-pyridinyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]phenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]methanol
• SMILES: CC1(C(O)c2ccc(Nc3ncnc(N4CCN(c5ncc(Cc6ccc(-c7cccc(Cc8cnc(N9CCN(c%10ncnc(Nc%11ccc(O[C@H]%12CCCNC%12)nc%11)n%10)CC9)nc8)c7)cc6)cn5)CC4)n3)cc2)COC1
• InChI: InChI=1S/C57H62N18O3/c1-57(35-77-36-57)50(76)44-11-13-46(14-12-44)68-51-64-37-66-55(70-51)74-22-18-72(19-23-74)53-60-29-41(30-61-53)26-39-7-9-43(10-8-39)45-5-2-4-40(28-45)27-42-31-62-54(63-32-42)73-20-24-75(25-21-73)56-67-38-65-52(71-56)69-47-15-16-49(59-33-47)78-48-6-3-17-58-34-48/h2,4-5,7-16,28-33,37-38,48,50,58,76H,3,6,17-27,34-36H2,1H3,(H,64,66,68,70)(H,65,67,69,71)/t48-,50?/m0/s1
• InChIKey: QTDRFGIFLOCPOJ-JKAJSDDGSA-N
• XLogP: 6.22
• TPSA: 229.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1047.25
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (3-methyloxetan-3-yl)-[4-[[4-[4-[5-[[4-[3-[[2-[4-[4-[[6-[(3S)-piperidin-3-yl]oxy-3-pyridinyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]phenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]methanol?

The IUPAC name of (3-methyloxetan-3-yl)-[4-[[4-[4-[5-[[4-[3-[[2-[4-[4-[[6-[(3S)-piperidin-3-yl]oxy-3-pyridinyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]phenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]methanol (CID 126647842) is (3-methyloxetan-3-yl)-[4-[[4-[4-[5-[[4-[3-[[2-[4-[4-[[6-[(3S)-piperidin-3-yl]oxy-3-pyridinyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]phenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]methanol.

What is the SMILES notation for (3-methyloxetan-3-yl)-[4-[[4-[4-[5-[[4-[3-[[2-[4-[4-[[6-[(3S)-piperidin-3-yl]oxy-3-pyridinyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]phenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]methanol?

The canonical SMILES for (3-methyloxetan-3-yl)-[4-[[4-[4-[5-[[4-[3-[[2-[4-[4-[[6-[(3S)-piperidin-3-yl]oxy-3-pyridinyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]phenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]methanol is CC1(C(O)c2ccc(Nc3ncnc(N4CCN(c5ncc(Cc6ccc(-c7cccc(Cc8cnc(N9CCN(c%10ncnc(Nc%11ccc(O[C@H]%12CCCNC%12)nc%11)n%10)CC9)nc8)c7)cc6)cn5)CC4)n3)cc2)COC1.

What is the InChIKey of (3-methyloxetan-3-yl)-[4-[[4-[4-[5-[[4-[3-[[2-[4-[4-[[6-[(3S)-piperidin-3-yl]oxy-3-pyridinyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]phenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]methanol?

The InChIKey is QTDRFGIFLOCPOJ-JKAJSDDGSA-N. The full InChI is InChI=1S/C57H62N18O3/c1-57(35-77-36-57)50(76)44-11-13-46(14-12-44)68-51-64-37-66-55(70-51)74-22-18-72(19-23-74)53-60-29-41(30-61-53)26-39-7-9-43(10-8-39)45-5-2-4-40(28-45)27-42-31-62-54(63-32-42)73-20-24-75(25-21-73)56-67-38-65-52(71-56)69-47-15-16-49(59-33-47)78-48-6-3-17-58-34-48/h2,4-5,7-16,28-33,37-38,48,50,58,76H,3,6,17-27,34-36H2,1H3,(H,64,66,68,70)(H,65,67,69,71)/t48-,50?/m0/s1.

What are the key properties of (3-methyloxetan-3-yl)-[4-[[4-[4-[5-[[4-[3-[[2-[4-[4-[[6-[(3S)-piperidin-3-yl]oxy-3-pyridinyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]phenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]methanol?

(3-methyloxetan-3-yl)-[4-[[4-[4-[5-[[4-[3-[[2-[4-[4-[[6-[(3S)-piperidin-3-yl]oxy-3-pyridinyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]phenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]methanol has a molecular weight of 1047.25 g/mol, XLogP of 6.22, 17 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methyloxetan-3-yl)-[4-[[4-[4-[5-[[4-[3-[[2-[4-[4-[[6-[(3S)-piperidin-3-yl]oxy-3-pyridinyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]phenyl]phenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]methanol is sourced from PubChem (CID 126647842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).