3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyridin-2-amine

C24H26Cl2FN5O2 — CID 78319981

IUPAC3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyridin-2-amine
SMILESCOc1cc(N2CCN(C)CC2)ncc1-c1cnc(N)c(OC(C)c2c(Cl)ccc(F)c2Cl)c1
InChIInChI=1S/C24H26Cl2FN5O2/c1-14(22-17(25)4-5-18(27)23(22)26)34-20-10-15(12-30-24(20)28)16-13-29-21(11-19(16)33-3)32-8-6-31(2)7-9-32/h4-5,10-14H,6-9H2,1-3H3,(H2,28,30)
InChIKeyLLECWDIZUOQWFA-UHFFFAOYSA-N
MW506.41 g/mol
LogP5.07
Rot. Bonds6

About 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyridin-2-amine

3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyridin-2-amine (PubChem CID 78319981) has the molecular formula C24H26Cl2FN5O2 and a molecular weight of 506.41 g/mol. Its IUPAC name is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyridin-2-amine.

Molecular Properties

Compound Name3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyridin-2-amine
PubChem CID78319981
Molecular FormulaC24H26Cl2FN5O2
Molecular Weight506.41 g/mol
Exact Mass505.14
IUPAC Name3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyridin-2-amine
SMILESCOc1cc(N2CCN(C)CC2)ncc1-c1cnc(N)c(OC(C)c2c(Cl)ccc(F)c2Cl)c1
InChIInChI=1S/C24H26Cl2FN5O2/c1-14(22-17(25)4-5-18(27)23(22)26)34-20-10-15(12-30-24(20)28)16-13-29-21(11-19(16)33-3)32-8-6-31(2)7-9-32/h4-5,10-14H,6-9H2,1-3H3,(H2,28,30)
InChIKeyLLECWDIZUOQWFA-UHFFFAOYSA-N
XLogP5.07
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.41
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyridin-2-amine?
The IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyridin-2-amine (CID 78319981) is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyridin-2-amine.
What is the SMILES notation for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyridin-2-amine?
The canonical SMILES for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyridin-2-amine is COc1cc(N2CCN(C)CC2)ncc1-c1cnc(N)c(OC(C)c2c(Cl)ccc(F)c2Cl)c1.
What is the InChIKey of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyridin-2-amine?
The InChIKey is LLECWDIZUOQWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2FN5O2/c1-14(22-17(25)4-5-18(27)23(22)26)34-20-10-15(12-30-24(20)28)16-13-29-21(11-19(16)33-3)32-8-6-31(2)7-9-32/h4-5,10-14H,6-9H2,1-3H3,(H2,28,30).
What are the key properties of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyridin-2-amine?
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyridin-2-amine has a molecular weight of 506.41 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyridin-2-amine is sourced from PubChem (CID 78319981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).