2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-N-[4-(3,5-dimethylpiperazin-1-yl)-3-fluorophenyl]-2-iminoacetamide

C27H29Cl2FN6O2 — CID 170181532

IUPAC2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-N-[4-(3,5-dimethylpiperazin-1-yl)-3-fluorophenyl]-2-iminoacetamide
SMILES[H]/N=C(\C(=O)Nc1ccc(N2CC(C)NC(C)C2)c(F)c1)c1cc(OC(C)c2c(Cl)cncc2Cl)ccc1N
InChIInChI=1S/C27H29Cl2FN6O2/c1-14-12-36(13-15(2)34-14)24-7-4-17(8-22(24)30)35-27(37)26(32)19-9-18(5-6-23(19)31)38-16(3)25-20(28)10-33-11-21(25)29/h4-11,14-16,32,34H,12-13,31H2,1-3H3,(H,35,37)/b32-26-
InChIKeyPVWFBJKDHFKZJZ-FSRJSHLRSA-N
MW559.47 g/mol
LogP5.44
Rot. Bonds7

About 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-N-[4-(3,5-dimethylpiperazin-1-yl)-3-fluorophenyl]-2-iminoacetamide

2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-N-[4-(3,5-dimethylpiperazin-1-yl)-3-fluorophenyl]-2-iminoacetamide (PubChem CID 170181532) has the molecular formula C27H29Cl2FN6O2 and a molecular weight of 559.47 g/mol. Its IUPAC name is 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-N-[4-(3,5-dimethylpiperazin-1-yl)-3-fluorophenyl]-2-iminoacetamide.

Molecular Properties

Compound Name2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-N-[4-(3,5-dimethylpiperazin-1-yl)-3-fluorophenyl]-2-iminoacetamide
PubChem CID170181532
Molecular FormulaC27H29Cl2FN6O2
Molecular Weight559.47 g/mol
Exact Mass558.17
IUPAC Name2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-N-[4-(3,5-dimethylpiperazin-1-yl)-3-fluorophenyl]-2-iminoacetamide
SMILES[H]/N=C(\C(=O)Nc1ccc(N2CC(C)NC(C)C2)c(F)c1)c1cc(OC(C)c2c(Cl)cncc2Cl)ccc1N
InChIInChI=1S/C27H29Cl2FN6O2/c1-14-12-36(13-15(2)34-14)24-7-4-17(8-22(24)30)35-27(37)26(32)19-9-18(5-6-23(19)31)38-16(3)25-20(28)10-33-11-21(25)29/h4-11,14-16,32,34H,12-13,31H2,1-3H3,(H,35,37)/b32-26-
InChIKeyPVWFBJKDHFKZJZ-FSRJSHLRSA-N
XLogP5.44
TPSA116.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.47
LogP ≤ 55.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-N-[4-(3,5-dimethylpiperazin-1-yl)-3-fluorophenyl]-2-iminoacetamide?
The IUPAC name of 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-N-[4-(3,5-dimethylpiperazin-1-yl)-3-fluorophenyl]-2-iminoacetamide (CID 170181532) is 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-N-[4-(3,5-dimethylpiperazin-1-yl)-3-fluorophenyl]-2-iminoacetamide.
What is the SMILES notation for 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-N-[4-(3,5-dimethylpiperazin-1-yl)-3-fluorophenyl]-2-iminoacetamide?
The canonical SMILES for 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-N-[4-(3,5-dimethylpiperazin-1-yl)-3-fluorophenyl]-2-iminoacetamide is [H]/N=C(\C(=O)Nc1ccc(N2CC(C)NC(C)C2)c(F)c1)c1cc(OC(C)c2c(Cl)cncc2Cl)ccc1N.
What is the InChIKey of 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-N-[4-(3,5-dimethylpiperazin-1-yl)-3-fluorophenyl]-2-iminoacetamide?
The InChIKey is PVWFBJKDHFKZJZ-FSRJSHLRSA-N. The full InChI is InChI=1S/C27H29Cl2FN6O2/c1-14-12-36(13-15(2)34-14)24-7-4-17(8-22(24)30)35-27(37)26(32)19-9-18(5-6-23(19)31)38-16(3)25-20(28)10-33-11-21(25)29/h4-11,14-16,32,34H,12-13,31H2,1-3H3,(H,35,37)/b32-26-.
What are the key properties of 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-N-[4-(3,5-dimethylpiperazin-1-yl)-3-fluorophenyl]-2-iminoacetamide?
2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-N-[4-(3,5-dimethylpiperazin-1-yl)-3-fluorophenyl]-2-iminoacetamide has a molecular weight of 559.47 g/mol, XLogP of 5.44, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-N-[4-(3,5-dimethylpiperazin-1-yl)-3-fluorophenyl]-2-iminoacetamide is sourced from PubChem (CID 170181532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).