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

C23H24Cl2FN5O2 — CID 78321237

IUPAC3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(5-methoxy-4-piperazin-1-yl-2-pyridinyl)pyridin-2-amine
SMILESCOc1cnc(-c2cnc(N)c(O[C@H](C)c3c(Cl)ccc(F)c3Cl)c2)cc1N1CCNCC1
InChIInChI=1S/C23H24Cl2FN5O2/c1-13(21-15(24)3-4-16(26)22(21)25)33-19-9-14(11-30-23(19)27)17-10-18(20(32-2)12-29-17)31-7-5-28-6-8-31/h3-4,9-13,28H,5-8H2,1-2H3,(H2,27,30)/t13-/m1/s1
InChIKeyWSMCLEAMAWGFHU-CYBMUJFWSA-N
MW492.38 g/mol
LogP4.73
Rot. Bonds6

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

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(5-methoxy-4-piperazin-1-yl-2-pyridinyl)pyridin-2-amine (PubChem CID 78321237) has the molecular formula C23H24Cl2FN5O2 and a molecular weight of 492.38 g/mol. Its IUPAC name is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(5-methoxy-4-piperazin-1-yl-2-pyridinyl)pyridin-2-amine.

Molecular Properties

Compound Name3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(5-methoxy-4-piperazin-1-yl-2-pyridinyl)pyridin-2-amine
PubChem CID78321237
Molecular FormulaC23H24Cl2FN5O2
Molecular Weight492.38 g/mol
Exact Mass491.13
IUPAC Name3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(5-methoxy-4-piperazin-1-yl-2-pyridinyl)pyridin-2-amine
SMILESCOc1cnc(-c2cnc(N)c(O[C@H](C)c3c(Cl)ccc(F)c3Cl)c2)cc1N1CCNCC1
InChIInChI=1S/C23H24Cl2FN5O2/c1-13(21-15(24)3-4-16(26)22(21)25)33-19-9-14(11-30-23(19)27)17-10-18(20(32-2)12-29-17)31-7-5-28-6-8-31/h3-4,9-13,28H,5-8H2,1-2H3,(H2,27,30)/t13-/m1/s1
InChIKeyWSMCLEAMAWGFHU-CYBMUJFWSA-N
XLogP4.73
TPSA85.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.38
LogP ≤ 54.73
H-Bond Donors ≤ 52
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-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(5-methoxy-4-piperazin-1-yl-2-pyridinyl)pyridin-2-amine?
The IUPAC name of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(5-methoxy-4-piperazin-1-yl-2-pyridinyl)pyridin-2-amine (CID 78321237) is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(5-methoxy-4-piperazin-1-yl-2-pyridinyl)pyridin-2-amine.
What is the SMILES notation for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(5-methoxy-4-piperazin-1-yl-2-pyridinyl)pyridin-2-amine?
The canonical SMILES for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(5-methoxy-4-piperazin-1-yl-2-pyridinyl)pyridin-2-amine is COc1cnc(-c2cnc(N)c(O[C@H](C)c3c(Cl)ccc(F)c3Cl)c2)cc1N1CCNCC1.
What is the InChIKey of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(5-methoxy-4-piperazin-1-yl-2-pyridinyl)pyridin-2-amine?
The InChIKey is WSMCLEAMAWGFHU-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H24Cl2FN5O2/c1-13(21-15(24)3-4-16(26)22(21)25)33-19-9-14(11-30-23(19)27)17-10-18(20(32-2)12-29-17)31-7-5-28-6-8-31/h3-4,9-13,28H,5-8H2,1-2H3,(H2,27,30)/t13-/m1/s1.
What are the key properties of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(5-methoxy-4-piperazin-1-yl-2-pyridinyl)pyridin-2-amine?
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(5-methoxy-4-piperazin-1-yl-2-pyridinyl)pyridin-2-amine has a molecular weight of 492.38 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(5-methoxy-4-piperazin-1-yl-2-pyridinyl)pyridin-2-amine is sourced from PubChem (CID 78321237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).