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

C29H35Cl2FN6O3 — CID 78322179

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

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2S)-2-methylpiperazin-1-yl]-4-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine (PubChem CID 78322179) has the molecular formula C29H35Cl2FN6O3 and a molecular weight of 605.54 g/mol. Its IUPAC name is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2S)-2-methylpiperazin-1-yl]-4-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2S)-2-methylpiperazin-1-yl]-4-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine
• PubChem CID: 78322179
• Molecular Formula: C29H35Cl2FN6O3
• Molecular Weight: 605.54 g/mol
• Exact Mass: 604.21
• IUPAC Name: 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2S)-2-methylpiperazin-1-yl]-4-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine
• SMILES: C[C@@H](Oc1cc(-c2cnc(N3CCNC[C@@H]3C)cc2OCCN2CCOCC2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C29H35Cl2FN6O3/c1-18-15-34-5-6-38(18)26-14-24(40-12-9-37-7-10-39-11-8-37)21(17-35-26)20-13-25(29(33)36-16-20)41-19(2)27-22(30)3-4-23(32)28(27)31/h3-4,13-14,16-19,34H,5-12,15H2,1-2H3,(H2,33,36)/t18-,19+/m0/s1
• InChIKey: JEIRGBYIAFHYLU-RBUKOAKNSA-N
• XLogP: 4.82
• TPSA: 98.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.54
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[6-[(2S)-2-methylpiperazin-1-yl]-4-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine?

The IUPAC name of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2S)-2-methylpiperazin-1-yl]-4-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine (CID 78322179) is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2S)-2-methylpiperazin-1-yl]-4-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine.

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

The canonical SMILES for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2S)-2-methylpiperazin-1-yl]-4-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine is C[C@@H](Oc1cc(-c2cnc(N3CCNC[C@@H]3C)cc2OCCN2CCOCC2)cnc1N)c1c(Cl)ccc(F)c1Cl.

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

The InChIKey is JEIRGBYIAFHYLU-RBUKOAKNSA-N. The full InChI is InChI=1S/C29H35Cl2FN6O3/c1-18-15-34-5-6-38(18)26-14-24(40-12-9-37-7-10-39-11-8-37)21(17-35-26)20-13-25(29(33)36-16-20)41-19(2)27-22(30)3-4-23(32)28(27)31/h3-4,13-14,16-19,34H,5-12,15H2,1-2H3,(H2,33,36)/t18-,19+/m0/s1.

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

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2S)-2-methylpiperazin-1-yl]-4-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine has a molecular weight of 605.54 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2S)-2-methylpiperazin-1-yl]-4-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine is sourced from PubChem (CID 78322179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).