2-[4-[3-chloro-5-[[6-[(E)-[(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]piperazin-1-yl]ethanol

C27H34ClN9O2 — CID 143471116

About 2-[4-[3-chloro-5-[[6-[(E)-[(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]piperazin-1-yl]ethanol

2-[4-[3-chloro-5-[[6-[(E)-[(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]piperazin-1-yl]ethanol (PubChem CID 143471116) has the molecular formula C27H34ClN9O2 and a molecular weight of 552.08 g/mol. Its IUPAC name is 2-[4-[3-chloro-5-[[6-[(E)-[(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]piperazin-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[4-[3-chloro-5-[[6-[(E)-[(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]piperazin-1-yl]ethanol
• PubChem CID: 143471116
• Molecular Formula: C27H34ClN9O2
• Molecular Weight: 552.08 g/mol
• Exact Mass: 551.25
• IUPAC Name: 2-[4-[3-chloro-5-[[6-[(E)-[(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]piperazin-1-yl]ethanol
• SMILES: Cc1cnc(N/N=C/c2ccc(Nc3cc(Cl)cc(N4CCN(CCO)CC4)c3)cn2)nc1N1CCOCC1
• InChI: InChI=1S/C27H34ClN9O2/c1-20-17-30-27(33-26(20)37-9-12-39-13-10-37)34-31-19-22-2-3-23(18-29-22)32-24-14-21(28)15-25(16-24)36-6-4-35(5-7-36)8-11-38/h2-3,14-19,32,38H,4-13H2,1H3,(H,30,33,34)/b31-19+
• InChIKey: DJPPHZYKJQNBCR-ZCTHSVRISA-N
• XLogP: 2.97
• TPSA: 114.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.08
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-chloro-5-[[6-[(E)-[(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]piperazin-1-yl]ethanol?

The IUPAC name of 2-[4-[3-chloro-5-[[6-[(E)-[(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]piperazin-1-yl]ethanol (CID 143471116) is 2-[4-[3-chloro-5-[[6-[(E)-[(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]piperazin-1-yl]ethanol.

What is the SMILES notation for 2-[4-[3-chloro-5-[[6-[(E)-[(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]piperazin-1-yl]ethanol?

The canonical SMILES for 2-[4-[3-chloro-5-[[6-[(E)-[(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]piperazin-1-yl]ethanol is Cc1cnc(N/N=C/c2ccc(Nc3cc(Cl)cc(N4CCN(CCO)CC4)c3)cn2)nc1N1CCOCC1.

What is the InChIKey of 2-[4-[3-chloro-5-[[6-[(E)-[(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]piperazin-1-yl]ethanol?

The InChIKey is DJPPHZYKJQNBCR-ZCTHSVRISA-N. The full InChI is InChI=1S/C27H34ClN9O2/c1-20-17-30-27(33-26(20)37-9-12-39-13-10-37)34-31-19-22-2-3-23(18-29-22)32-24-14-21(28)15-25(16-24)36-6-4-35(5-7-36)8-11-38/h2-3,14-19,32,38H,4-13H2,1H3,(H,30,33,34)/b31-19+.

What are the key properties of 2-[4-[3-chloro-5-[[6-[(E)-[(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]piperazin-1-yl]ethanol?

2-[4-[3-chloro-5-[[6-[(E)-[(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]piperazin-1-yl]ethanol has a molecular weight of 552.08 g/mol, XLogP of 2.97, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-chloro-5-[[6-[(E)-[(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 143471116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).