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

C24H26Cl2FN5O2 — CID 78321561

IUPAC3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[3-methoxy-6-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]pyridin-2-amine
SMILESCOc1ccc(N2CCNC[C@@H]2C)nc1-c1cnc(N)c(O[C@H](C)c2c(Cl)ccc(F)c2Cl)c1
InChIInChI=1S/C24H26Cl2FN5O2/c1-13-11-29-8-9-32(13)20-7-6-18(33-3)23(31-20)15-10-19(24(28)30-12-15)34-14(2)21-16(25)4-5-17(27)22(21)26/h4-7,10,12-14,29H,8-9,11H2,1-3H3,(H2,28,30)/t13-,14+/m0/s1
InChIKeySLDPPCONXLLAOF-UONOGXRCSA-N
MW506.41 g/mol
LogP5.12
Rot. Bonds6

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

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[3-methoxy-6-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]pyridin-2-amine (PubChem CID 78321561) has the molecular formula C24H26Cl2FN5O2 and a molecular weight of 506.41 g/mol. Its IUPAC name is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[3-methoxy-6-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]pyridin-2-amine.

Molecular Properties

Compound Name3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[3-methoxy-6-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]pyridin-2-amine
PubChem CID78321561
Molecular FormulaC24H26Cl2FN5O2
Molecular Weight506.41 g/mol
Exact Mass505.14
IUPAC Name3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[3-methoxy-6-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]pyridin-2-amine
SMILESCOc1ccc(N2CCNC[C@@H]2C)nc1-c1cnc(N)c(O[C@H](C)c2c(Cl)ccc(F)c2Cl)c1
InChIInChI=1S/C24H26Cl2FN5O2/c1-13-11-29-8-9-32(13)20-7-6-18(33-3)23(31-20)15-10-19(24(28)30-12-15)34-14(2)21-16(25)4-5-17(27)22(21)26/h4-7,10,12-14,29H,8-9,11H2,1-3H3,(H2,28,30)/t13-,14+/m0/s1
InChIKeySLDPPCONXLLAOF-UONOGXRCSA-N
XLogP5.12
TPSA85.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.41
LogP ≤ 55.12
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-[3-methoxy-6-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]pyridin-2-amine?
The IUPAC name of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[3-methoxy-6-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]pyridin-2-amine (CID 78321561) is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[3-methoxy-6-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]pyridin-2-amine.
What is the SMILES notation for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[3-methoxy-6-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]pyridin-2-amine?
The canonical SMILES for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[3-methoxy-6-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]pyridin-2-amine is COc1ccc(N2CCNC[C@@H]2C)nc1-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-[3-methoxy-6-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]pyridin-2-amine?
The InChIKey is SLDPPCONXLLAOF-UONOGXRCSA-N. The full InChI is InChI=1S/C24H26Cl2FN5O2/c1-13-11-29-8-9-32(13)20-7-6-18(33-3)23(31-20)15-10-19(24(28)30-12-15)34-14(2)21-16(25)4-5-17(27)22(21)26/h4-7,10,12-14,29H,8-9,11H2,1-3H3,(H2,28,30)/t13-,14+/m0/s1.
What are the key properties of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[3-methoxy-6-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]pyridin-2-amine?
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[3-methoxy-6-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]pyridin-2-amine has a molecular weight of 506.41 g/mol, XLogP of 5.12, 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-[3-methoxy-6-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]pyridin-2-amine is sourced from PubChem (CID 78321561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).