2-[[5-[3-[1-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-pyridinyl]amino]ethanol

C23H28ClN7O2 — CID 89425146

IUPAC2-[[5-[3-[1-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-pyridinyl]amino]ethanol
SMILES[H]/N=C(\C)c1c(N)ncnc1NC(C)c1cc(Cl)c(C)c(-c2ccc(NCCO)nc2)c1OC
InChIInChI=1S/C23H28ClN7O2/c1-12-17(24)9-16(14(3)31-23-20(13(2)25)22(26)29-11-30-23)21(33-4)19(12)15-5-6-18(28-10-15)27-7-8-32/h5-6,9-11,14,25,32H,7-8H2,1-4H3,(H,27,28)(H3,26,29,30,31)/b25-13+
InChIKeyXWTYCMXAMJANPC-DHRITJCHSA-N
MW469.98 g/mol
LogP4.06
Rot. Bonds9

About 2-[[5-[3-[1-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-pyridinyl]amino]ethanol

2-[[5-[3-[1-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-pyridinyl]amino]ethanol (PubChem CID 89425146) has the molecular formula C23H28ClN7O2 and a molecular weight of 469.98 g/mol. Its IUPAC name is 2-[[5-[3-[1-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-pyridinyl]amino]ethanol.

Molecular Properties

Compound Name2-[[5-[3-[1-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-pyridinyl]amino]ethanol
PubChem CID89425146
Molecular FormulaC23H28ClN7O2
Molecular Weight469.98 g/mol
Exact Mass469.20
IUPAC Name2-[[5-[3-[1-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-pyridinyl]amino]ethanol
SMILES[H]/N=C(\C)c1c(N)ncnc1NC(C)c1cc(Cl)c(C)c(-c2ccc(NCCO)nc2)c1OC
InChIInChI=1S/C23H28ClN7O2/c1-12-17(24)9-16(14(3)31-23-20(13(2)25)22(26)29-11-30-23)21(33-4)19(12)15-5-6-18(28-10-15)27-7-8-32/h5-6,9-11,14,25,32H,7-8H2,1-4H3,(H,27,28)(H3,26,29,30,31)/b25-13+
InChIKeyXWTYCMXAMJANPC-DHRITJCHSA-N
XLogP4.06
TPSA142.06 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.98
LogP ≤ 54.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[5-[3-[1-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-pyridinyl]amino]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-[1-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-pyridinyl]amino]ethanol?
The IUPAC name of 2-[[5-[3-[1-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-pyridinyl]amino]ethanol (CID 89425146) is 2-[[5-[3-[1-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-pyridinyl]amino]ethanol.
What is the SMILES notation for 2-[[5-[3-[1-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-pyridinyl]amino]ethanol?
The canonical SMILES for 2-[[5-[3-[1-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-pyridinyl]amino]ethanol is [H]/N=C(\C)c1c(N)ncnc1NC(C)c1cc(Cl)c(C)c(-c2ccc(NCCO)nc2)c1OC.
What is the InChIKey of 2-[[5-[3-[1-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-pyridinyl]amino]ethanol?
The InChIKey is XWTYCMXAMJANPC-DHRITJCHSA-N. The full InChI is InChI=1S/C23H28ClN7O2/c1-12-17(24)9-16(14(3)31-23-20(13(2)25)22(26)29-11-30-23)21(33-4)19(12)15-5-6-18(28-10-15)27-7-8-32/h5-6,9-11,14,25,32H,7-8H2,1-4H3,(H,27,28)(H3,26,29,30,31)/b25-13+.
What are the key properties of 2-[[5-[3-[1-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-pyridinyl]amino]ethanol?
2-[[5-[3-[1-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-pyridinyl]amino]ethanol has a molecular weight of 469.98 g/mol, XLogP of 4.06, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-[1-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-pyridinyl]amino]ethanol is sourced from PubChem (CID 89425146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).