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

C25H28Cl2FN5O2 — CID 78321868

IUPAC3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-ethoxy-6-[(2S)-2-methylpiperazin-1-yl]-3-pyridinyl]pyridin-2-amine
SMILESCCOc1cc(N2CCNC[C@@H]2C)ncc1-c1cnc(N)c(O[C@H](C)c2c(Cl)ccc(F)c2Cl)c1
InChIInChI=1S/C25H28Cl2FN5O2/c1-4-34-20-10-22(33-8-7-30-11-14(33)2)31-13-17(20)16-9-21(25(29)32-12-16)35-15(3)23-18(26)5-6-19(28)24(23)27/h5-6,9-10,12-15,30H,4,7-8,11H2,1-3H3,(H2,29,32)/t14-,15+/m0/s1
InChIKeyFSOVRVNYQVYZPX-LSDHHAIUSA-N
MW520.44 g/mol
LogP5.51
Rot. Bonds7

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

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-ethoxy-6-[(2S)-2-methylpiperazin-1-yl]-3-pyridinyl]pyridin-2-amine (PubChem CID 78321868) has the molecular formula C25H28Cl2FN5O2 and a molecular weight of 520.44 g/mol. Its IUPAC name is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-ethoxy-6-[(2S)-2-methylpiperazin-1-yl]-3-pyridinyl]pyridin-2-amine.

Molecular Properties

Compound Name3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-ethoxy-6-[(2S)-2-methylpiperazin-1-yl]-3-pyridinyl]pyridin-2-amine
PubChem CID78321868
Molecular FormulaC25H28Cl2FN5O2
Molecular Weight520.44 g/mol
Exact Mass519.16
IUPAC Name3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-ethoxy-6-[(2S)-2-methylpiperazin-1-yl]-3-pyridinyl]pyridin-2-amine
SMILESCCOc1cc(N2CCNC[C@@H]2C)ncc1-c1cnc(N)c(O[C@H](C)c2c(Cl)ccc(F)c2Cl)c1
InChIInChI=1S/C25H28Cl2FN5O2/c1-4-34-20-10-22(33-8-7-30-11-14(33)2)31-13-17(20)16-9-21(25(29)32-12-16)35-15(3)23-18(26)5-6-19(28)24(23)27/h5-6,9-10,12-15,30H,4,7-8,11H2,1-3H3,(H2,29,32)/t14-,15+/m0/s1
InChIKeyFSOVRVNYQVYZPX-LSDHHAIUSA-N
XLogP5.51
TPSA85.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.44
LogP ≤ 55.51
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-[4-ethoxy-6-[(2S)-2-methylpiperazin-1-yl]-3-pyridinyl]pyridin-2-amine?
The IUPAC name of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-ethoxy-6-[(2S)-2-methylpiperazin-1-yl]-3-pyridinyl]pyridin-2-amine (CID 78321868) is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-ethoxy-6-[(2S)-2-methylpiperazin-1-yl]-3-pyridinyl]pyridin-2-amine.
What is the SMILES notation for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-ethoxy-6-[(2S)-2-methylpiperazin-1-yl]-3-pyridinyl]pyridin-2-amine?
The canonical SMILES for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-ethoxy-6-[(2S)-2-methylpiperazin-1-yl]-3-pyridinyl]pyridin-2-amine is CCOc1cc(N2CCNC[C@@H]2C)ncc1-c1cnc(N)c(O[C@H](C)c2c(Cl)ccc(F)c2Cl)c1.
What is the InChIKey of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-ethoxy-6-[(2S)-2-methylpiperazin-1-yl]-3-pyridinyl]pyridin-2-amine?
The InChIKey is FSOVRVNYQVYZPX-LSDHHAIUSA-N. The full InChI is InChI=1S/C25H28Cl2FN5O2/c1-4-34-20-10-22(33-8-7-30-11-14(33)2)31-13-17(20)16-9-21(25(29)32-12-16)35-15(3)23-18(26)5-6-19(28)24(23)27/h5-6,9-10,12-15,30H,4,7-8,11H2,1-3H3,(H2,29,32)/t14-,15+/m0/s1.
What are the key properties of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-ethoxy-6-[(2S)-2-methylpiperazin-1-yl]-3-pyridinyl]pyridin-2-amine?
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-ethoxy-6-[(2S)-2-methylpiperazin-1-yl]-3-pyridinyl]pyridin-2-amine has a molecular weight of 520.44 g/mol, XLogP of 5.51, 7 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-[4-ethoxy-6-[(2S)-2-methylpiperazin-1-yl]-3-pyridinyl]pyridin-2-amine is sourced from PubChem (CID 78321868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).