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

C29H32Cl2FN5O3 — CID 78322178

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

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[5-(2-morpholin-4-ylethoxy)-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]pyridin-2-amine (PubChem CID 78322178) has the molecular formula C29H32Cl2FN5O3 and a molecular weight of 588.51 g/mol. Its IUPAC name is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[5-(2-morpholin-4-ylethoxy)-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[5-(2-morpholin-4-ylethoxy)-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]pyridin-2-amine
• PubChem CID: 78322178
• Molecular Formula: C29H32Cl2FN5O3
• Molecular Weight: 588.51 g/mol
• Exact Mass: 587.19
• IUPAC Name: 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[5-(2-morpholin-4-ylethoxy)-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]pyridin-2-amine
• SMILES: C[C@@H](Oc1cc(-c2cnc(C3=CCNCC3)c(OCCN3CCOCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C29H32Cl2FN5O3/c1-18(26-22(30)2-3-23(32)27(26)31)40-25-15-21(17-36-29(25)33)20-14-24(39-13-10-37-8-11-38-12-9-37)28(35-16-20)19-4-6-34-7-5-19/h2-4,14-18,34H,5-13H2,1H3,(H2,33,36)/t18-/m1/s1
• InChIKey: ZLTDMGUDFHIAOL-GOSISDBHSA-N
• XLogP: 5.40
• TPSA: 94.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.51
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[5-(2-morpholin-4-ylethoxy)-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]pyridin-2-amine?

The IUPAC name of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[5-(2-morpholin-4-ylethoxy)-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]pyridin-2-amine (CID 78322178) is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[5-(2-morpholin-4-ylethoxy)-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]pyridin-2-amine.

What is the SMILES notation for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[5-(2-morpholin-4-ylethoxy)-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]pyridin-2-amine?

The canonical SMILES for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[5-(2-morpholin-4-ylethoxy)-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]pyridin-2-amine is C[C@@H](Oc1cc(-c2cnc(C3=CCNCC3)c(OCCN3CCOCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[5-(2-morpholin-4-ylethoxy)-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]pyridin-2-amine?

The InChIKey is ZLTDMGUDFHIAOL-GOSISDBHSA-N. The full InChI is InChI=1S/C29H32Cl2FN5O3/c1-18(26-22(30)2-3-23(32)27(26)31)40-25-15-21(17-36-29(25)33)20-14-24(39-13-10-37-8-11-38-12-9-37)28(35-16-20)19-4-6-34-7-5-19/h2-4,14-18,34H,5-13H2,1H3,(H2,33,36)/t18-/m1/s1.

What are the key properties of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[5-(2-morpholin-4-ylethoxy)-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]pyridin-2-amine?

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[5-(2-morpholin-4-ylethoxy)-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]pyridin-2-amine has a molecular weight of 588.51 g/mol, XLogP of 5.40, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[5-(2-morpholin-4-ylethoxy)-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]pyridin-2-amine is sourced from PubChem (CID 78322178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).