2-[2-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]ethanol

C34H39N7O3 — CID 127035049

IUPAC2-[2-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]ethanol
SMILESCc1nc(N[C@@H](C)c2cccc(-c3cnc(N4CCN(CCOCCO)CC4)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C34H39N7O3/c1-23-22-44-32-8-7-28(18-30(23)32)31-19-33(39-25(3)38-31)37-24(2)26-5-4-6-27(17-26)29-20-35-34(36-21-29)41-11-9-40(10-12-41)13-15-43-16-14-42/h4-8,17-22,24,42H,9-16H2,1-3H3,(H,37,38,39)/t24-/m0/s1
InChIKeyYLOWBOQOLOGXTB-DEOSSOPVSA-N
MW593.73 g/mol
LogP5.27
Rot. Bonds11

About 2-[2-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]ethanol

2-[2-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]ethanol (PubChem CID 127035049) has the molecular formula C34H39N7O3 and a molecular weight of 593.73 g/mol. Its IUPAC name is 2-[2-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]ethanol
PubChem CID127035049
Molecular FormulaC34H39N7O3
Molecular Weight593.73 g/mol
Exact Mass593.31
IUPAC Name2-[2-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]ethanol
SMILESCc1nc(N[C@@H](C)c2cccc(-c3cnc(N4CCN(CCOCCO)CC4)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C34H39N7O3/c1-23-22-44-32-8-7-28(18-30(23)32)31-19-33(39-25(3)38-31)37-24(2)26-5-4-6-27(17-26)29-20-35-34(36-21-29)41-11-9-40(10-12-41)13-15-43-16-14-42/h4-8,17-22,24,42H,9-16H2,1-3H3,(H,37,38,39)/t24-/m0/s1
InChIKeyYLOWBOQOLOGXTB-DEOSSOPVSA-N
XLogP5.27
TPSA112.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.73
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]ethanol?
The IUPAC name of 2-[2-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]ethanol (CID 127035049) is 2-[2-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]ethanol?
The canonical SMILES for 2-[2-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]ethanol is Cc1nc(N[C@@H](C)c2cccc(-c3cnc(N4CCN(CCOCCO)CC4)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1.
What is the InChIKey of 2-[2-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]ethanol?
The InChIKey is YLOWBOQOLOGXTB-DEOSSOPVSA-N. The full InChI is InChI=1S/C34H39N7O3/c1-23-22-44-32-8-7-28(18-30(23)32)31-19-33(39-25(3)38-31)37-24(2)26-5-4-6-27(17-26)29-20-35-34(36-21-29)41-11-9-40(10-12-41)13-15-43-16-14-42/h4-8,17-22,24,42H,9-16H2,1-3H3,(H,37,38,39)/t24-/m0/s1.
What are the key properties of 2-[2-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]ethanol?
2-[2-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]ethanol has a molecular weight of 593.73 g/mol, XLogP of 5.27, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]ethanol is sourced from PubChem (CID 127035049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).